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CRF (human, rat) acetate salt

PubChem CID
16132357
Structure
CRF (human, rat) acetate salt_small.png
Molecular Formula
Synonyms
  • CRF (human, rat) acetate salt
  • CHEMBL4099789
  • DTXSID70235807
  • Corticotropin releasing factor (human, rat)
  • NS00126176
Molecular Weight
4758 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-07-03
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CRF (human, rat) acetate salt.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Ser-Glu-Glu-Pro-Pro-Ile-Ser-Leu-Asp-Leu-Thr-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Met-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Gln-Ala-His-Ser-Asn-Arg-Lys-Met-Leu-Glu-Ile-Ile-OH
Sequence
SEEPPISLDLTFHLLREVLEMARAEQLAQQAHSNRKMLEII
PLN
H-SEEPPISLDLTFHLLREVLEMARAEQLAQQAHSNRKMLEII-OH
HELM
PEPTIDE1{S.E.E.P.P.I.S.L.D.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.M.L.E.I.I}$$$$
IUPAC
L-seryl-L-alpha-glutamyl-L-alpha-glutamyl-L-prolyl-L-prolyl-L-isoleucyl-L-seryl-L-leucyl-L-alpha-aspartyl-L-leucyl-L-threonyl-L-phenylalanyl-L-histidyl-L-leucyl-L-leucyl-L-arginyl-L-alpha-glutamyl-L-valyl-L-leucyl-L-alpha-glutamyl-L-methionyl-L-alanyl-L-arginyl-L-alanyl-L-alpha-glutamyl-L-glutaminyl-L-leucyl-L-alanyl-L-glutaminyl-L-glutaminyl-L-alanyl-L-histidyl-L-seryl-L-asparagyl-L-arginyl-L-lysyl-L-methionyl-L-leucyl-L-alpha-glutamyl-L-isoleucyl-L-isoleucine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C208H343N59O64S2/c1-30-106(20)161(263-198(323)147-49-41-75-266(147)204(329)148-50-42-76-267(148)203(328)132(59-68-158(286)287)246-179(304)126(55-64-154(278)279)235-169(294)117(210)93-268)200(325)260-146(95-270)197(322)253-137(83-102(12)13)189(314)256-144(90-159(288)289)194(319)252-139(85-104(16)17)195(320)265-164(113(27)271)202(327)258-140(86-114-43-34-33-35-44-114)190(315)254-142(88-116-92-222-97-227-116)191(316)251-136(82-101(10)11)188(313)250-135(81-100(8)9)185(310)237-121(48-40-74-225-208(219)220)175(300)241-128(57-66-156(282)283)182(307)261-160(105(18)19)199(324)257-138(84-103(14)15)187(312)242-127(56-65-155(280)281)178(303)244-130(69-77-332-28)172(297)230-109(23)165(290)232-119(46-38-72-223-206(215)216)170(295)228-110(24)166(291)234-125(54-63-153(276)277)177(302)240-124(53-62-151(213)274)180(305)248-133(79-98(4)5)184(309)231-111(25)167(292)233-123(52-61-150(212)273)176(301)239-122(51-60-149(211)272)171(296)229-112(26)168(293)247-141(87-115-91-221-96-226-115)192(317)259-145(94-269)196(321)255-143(89-152(214)275)193(318)238-120(47-39-73-224-207(217)218)174(299)236-118(45-36-37-71-209)173(298)245-131(70-78-333-29)181(306)249-134(80-99(6)7)186(311)243-129(58-67-157(284)285)183(308)262-162(107(21)31-2)201(326)264-163(205(330)331)108(22)32-3/h33-35,43-44,91-92,96-113,117-148,160-164,268-271H,30-32,36-42,45-90,93-95,209-210H2,1-29H3,(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,275)(H,221,226)(H,222,227)(H,228,295)(H,229,296)(H,230,297)(H,231,309)(H,232,290)(H,233,292)(H,234,291)(H,235,294)(H,236,299)(H,237,310)(H,238,318)(H,239,301)(H,240,302)(H,241,300)(H,242,312)(H,243,311)(H,244,303)(H,245,298)(H,246,304)(H,247,293)(H,248,305)(H,249,306)(H,250,313)(H,251,316)(H,252,319)(H,253,322)(H,254,315)(H,255,321)(H,256,314)(H,257,324)(H,258,327)(H,259,317)(H,260,325)(H,261,307)(H,262,308)(H,263,323)(H,264,326)(H,265,320)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,330,331)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t106-,107-,108-,109-,110-,111-,112-,113+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,160-,161-,162-,163-,164-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

VXFVFWFSJFSXHN-FAUHKOHMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C208H343N59O64S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

86784-80-7

3.3.2 ChEMBL ID

3.3.3 DSSTox Substance ID

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
4758 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-13.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
67
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
73
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
166
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
4757.4907398 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
4755.4840302 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
2040 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
333
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
11700
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
45
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 NORMAN Suspect List Exchange Classification

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS