CID 162664890
PubChem CID
162664890
Structure
Molecular Formula
Synonyms
- CHEMBL4783115
- BDBM50553369
Molecular Weight
4521 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-03-15
- Modify:2025-02-01
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-18-(2-methylsulfanylethyl)-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)
InChI=1S/C198H320N58O57S3/c1-13-109(5)159(187(302)239-132(54-41-76-222-198(211)212)191(306)255-79-43-56-144(255)184(299)250-158(108(3)4)185(300)225-98-151(269)231-126(51-38-73-219-195(205)206)171(286)240-134(164(202)279)90-116-44-28-27-29-45-116)249-152(270)100-224-169(284)125(50-37-72-218-194(203)204)230-150(268)99-226-186(301)161(113(9)259)252-178(293)135(91-117-59-61-120(262)62-60-117)243-176(291)136(92-118-96-223-123-47-33-32-46-121(118)123)241-166(281)112(8)229-183(298)143-55-42-80-256(143)192(307)139(94-146(201)264)245-188(303)160(110(6)14-2)251-179(294)138(95-157(277)278)244-181(296)142-104-316-106-154(272)232-124(168(283)217-78-84-313-88-86-311-82-68-148(266)216-77-83-312-87-85-310-81-67-147(265)214-70-35-34-48-133(193(308)309)233-149(267)57-30-25-23-21-19-17-15-16-18-20-22-24-26-31-58-155(273)274)49-36-71-215-153(271)105-315-103-141(247-172(287)129(63-65-145(200)263)236-177(292)137(93-119-97-213-107-227-119)242-165(280)111(7)228-170(285)127(52-39-74-220-196(207)208)234-167(282)122(199)101-257)182(297)246-140(102-258)180(295)237-131(69-89-314-12)173(288)235-130(64-66-156(275)276)175(290)254-162(114(10)260)189(304)238-128(53-40-75-221-197(209)210)174(289)253-163(115(11)261)190(305)248-142/h27-29,32-33,44-47,59-62,96-97,107-115,122,124-144,158-163,223,257-262H,13-26,30-31,34-43,48-58,63-95,98-106,199H2,1-12H3,(H2,200,263)(H2,201,264)(H2,202,279)(H,213,227)(H,214,265)(H,215,271)(H,216,266)(H,217,283)(H,224,284)(H,225,300)(H,226,301)(H,228,285)(H,229,298)(H,230,268)(H,231,269)(H,232,272)(H,233,267)(H,234,282)(H,235,288)(H,236,292)(H,237,295)(H,238,304)(H,239,302)(H,240,286)(H,241,281)(H,242,280)(H,243,291)(H,244,296)(H,245,303)(H,246,297)(H,247,287)(H,248,305)(H,249,270)(H,250,299)(H,251,294)(H,252,293)(H,253,289)(H,254,290)(H,273,274)(H,275,276)(H,277,278)(H,308,309)(H4,203,204,218)(H4,205,206,219)(H4,207,208,220)(H4,209,210,221)(H4,211,212,222)/t109-,110-,111-,112-,113+,114+,115+,122-,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,158-,159-,160-,161-,162-,163-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WUMIHENUHYBYJN-WXFLAMCMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]7CSCC(=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)N7)[C@@H](C)O)CCCNC(=N)N)[C@@H](C)O)CCC(=O)O)CCSC)CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)N)C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C198H320N58O57S3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
4521 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-10.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
65
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
67
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
144
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
4520.3153589 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
4518.3086493 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
1920 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
316
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
10600
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
35
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS