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CID 162660890

PubChem CID
162660890
Structure
CID 162660890_small.png
Molecular Formula
Synonyms
  • CHEMBL4763563
  • BDBM50546634
Molecular Weight
5081 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-03-15
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 162660890.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33S)-24-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-6-(2-amino-2-oxoethyl)-18-(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C230H357N61O65S2/c1-127(2)106-160-208(333)265-151(51-37-91-253-229(241)242)202(327)281-167(114-139-119-245-126-257-139)213(338)279-165(112-137-64-72-143(297)73-65-137)210(335)274-161(107-128(3)4)209(334)282-169(116-179(235)300)215(340)287-173(218(343)276-162(108-129(5)6)216(341)288-191(133(10)293)222(347)271-152(52-38-92-254-230(243)244)199(324)267-153(74-78-177(233)298)203(328)264-149(49-35-89-251-227(237)238)200(325)273-159(192(236)317)109-134-58-66-140(294)67-59-134)123-358-125-185(306)262-147(195(320)250-94-101-356-105-103-354-99-83-181(302)249-93-100-355-104-102-353-98-82-180(301)247-86-32-29-46-158(226(351)352)263-182(303)56-23-21-19-17-15-13-11-12-14-16-18-20-22-24-57-186(307)308)48-34-88-248-184(305)124-357-122-172(217(342)275-160)286-194(319)131(8)258-206(331)163(110-135-60-68-141(295)69-61-135)278-211(336)164(111-136-62-70-142(296)71-63-136)277-201(326)150(50-36-90-252-228(239)240)266-214(339)168(115-178(234)299)283-212(337)166(113-138-118-255-145-43-26-25-42-144(138)145)280-205(330)155(76-80-188(311)312)268-204(329)156(77-81-189(313)314)270-221(346)176-55-41-97-291(176)225(350)171(121-292)285-193(318)130(7)259-207(332)170(117-190(315)316)284-198(323)148(44-27-30-84-231)261-183(304)120-256-219(344)174-53-39-95-289(174)223(348)132(9)260-197(322)154(75-79-187(309)310)269-220(345)175-54-40-96-290(175)224(349)157(45-28-31-85-232)272-196(321)146-47-33-87-246-146/h25-26,42-43,58-73,118-119,126-133,146-176,191,246,255,292-297H,11-24,27-41,44-57,74-117,120-125,231-232H2,1-10H3,(H2,233,298)(H2,234,299)(H2,235,300)(H2,236,317)(H,245,257)(H,247,301)(H,248,305)(H,249,302)(H,250,320)(H,256,344)(H,258,331)(H,259,332)(H,260,322)(H,261,304)(H,262,306)(H,263,303)(H,264,328)(H,265,333)(H,266,339)(H,267,324)(H,268,329)(H,269,345)(H,270,346)(H,271,347)(H,272,321)(H,273,325)(H,274,335)(H,275,342)(H,276,343)(H,277,326)(H,278,336)(H,279,338)(H,280,330)(H,281,327)(H,282,334)(H,283,337)(H,284,323)(H,285,318)(H,286,319)(H,287,340)(H,288,341)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,351,352)(H4,237,238,251)(H4,239,240,252)(H4,241,242,253)(H4,243,244,254)/t130-,131-,132-,133+,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,191-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

JQYCCCBAUAYIIV-SZZADWLNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCC(=O)N[C@@H](CCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CC(C)C)CC3=CC=C(C=C3)O)CC4=CN=CN4)CCCNC(=N)N)CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C230H357N61O65S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
5081 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-13.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
69
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
75
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
159
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
5079.6013529 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
5077.5946432 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
2070 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
358
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
12300
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
36
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 2021.10.14)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS