H-Ala-Ile-Pro-Asn-Pro-Leu-Leu-Gly-Leu-Ala-al
PubChem CID
71598533
Structure
Molecular Formula
Molecular Weight
962.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-07-11
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
H-Ala-Ile-Pro-Asn-Pro-Leu-Leu-Gly-Leu-Ala-al
Sequence
AIPNPLLGLA
HELM
PEPTIDE1{A.I.P.N.P.L.L.G.L.[*N[C@@H](C)C=O |$_R1;;;;;$|]}$$$$
IUPAC
L-alanyl-L-isoleucyl-L-prolyl-L-asparagyl-L-prolyl-L-leucyl-L-leucyl-glycyl-L-leucyl-L-alaninal
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C46H79N11O11/c1-11-27(8)38(55-39(61)29(10)47)46(68)57-17-13-15-35(57)44(66)54-33(21-36(48)59)45(67)56-16-12-14-34(56)43(65)53-32(20-26(6)7)42(64)52-30(18-24(2)3)40(62)49-22-37(60)51-31(19-25(4)5)41(63)50-28(9)23-58/h23-35,38H,11-22,47H2,1-10H3,(H2,48,59)(H,49,62)(H,50,63)(H,51,60)(H,52,64)(H,53,65)(H,54,66)(H,55,61)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,38-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WISXVHXLBBIVNL-MFTMZZJWSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O)NC(=O)[C@H](C)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C46H79N11O11
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
962.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
27
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
961.59605238 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
961.59605238 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
331Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1810
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
10
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 2019.01.04)
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Similar Compounds (2D)
Similar Conformers (3D)
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CONTENTS