(4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid

(4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid (PubChem CID 159232028) has the molecular formula C87H128ClN15O31S2 and a molecular weight of 1979.64 g/mol. Its IUPAC name is (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid.

Molecular Properties

Compound Name	(4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid
PubChem CID	159232028
Molecular Formula	C87H128ClN15O31S2
Molecular Weight	1979.64 g/mol
Exact Mass	1977.80
IUPAC Name	(4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid
SMILES	CC(C)C[C@@H]1NC(=O)CCC(=O)[C@H](Cc2ccc(O)c(Cl)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C)CC1=O
InChI	InChI=1S/C87H128ClN15O31S2/c1-52(2)36-61-70(108)37-53(3)50-135-136-51-64(85(130)103-43-58(105)42-67(103)84(129)93-62(69(107)13-16-74(112)91-61)40-55-6-12-68(106)59(88)38-55)94-82(127)56(7-17-75(113)114)41-71(109)63(39-54-4-8-57(104)9-5-54)92-83(128)60(90-73(111)15-11-66(87(133)134)102-34-30-99(48-80(123)124)26-22-96(45-77(117)118)23-27-100(31-35-102)49-81(125)126)18-19-89-72(110)14-10-65(86(131)132)101-32-28-97(46-78(119)120)24-20-95(44-76(115)116)21-25-98(29-33-101)47-79(121)122/h4-6,8-9,12,38,52-53,56,58,60-67,104-106H,7,10-11,13-37,39-51H2,1-3H3,(H,89,110)(H,90,111)(H,91,112)(H,92,128)(H,93,129)(H,94,127)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,131,132)(H,133,134)/t53-,56-,58+,60-,61-,62-,63-,64-,65?,66?,67-/m0/s1
InChIKey	AXXAMPJFAMGUIT-HULKTQKVSA-N
XLogP	-2.33
TPSA	668.43 Å²
H-Bond Donors	18
H-Bond Acceptors	32
Rotatable Bonds	42
Heavy Atoms	136
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.64
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid?

The IUPAC name of (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid (CID 159232028) is (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid.

What is the SMILES notation for (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid?

The canonical SMILES for (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid is CC(C)C[C@@H]1NC(=O)CCC(=O)[C@H](Cc2ccc(O)c(Cl)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C)CC1=O.

What is the InChIKey of (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid?

The InChIKey is AXXAMPJFAMGUIT-HULKTQKVSA-N. The full InChI is InChI=1S/C87H128ClN15O31S2/c1-52(2)36-61-70(108)37-53(3)50-135-136-51-64(85(130)103-43-58(105)42-67(103)84(129)93-62(69(107)13-16-74(112)91-61)40-55-6-12-68(106)59(88)38-55)94-82(127)56(7-17-75(113)114)41-71(109)63(39-54-4-8-57(104)9-5-54)92-83(128)60(90-73(111)15-11-66(87(133)134)102-34-30-99(48-80(123)124)26-22-96(45-77(117)118)23-27-100(31-35-102)49-81(125)126)18-19-89-72(110)14-10-65(86(131)132)101-32-28-97(46-78(119)120)24-20-95(44-76(115)116)21-25-98(29-33-101)47-79(121)122/h4-6,8-9,12,38,52-53,56,58,60-67,104-106H,7,10-11,13-37,39-51H2,1-3H3,(H,89,110)(H,90,111)(H,91,112)(H,92,128)(H,93,129)(H,94,127)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,131,132)(H,133,134)/t53-,56-,58+,60-,61-,62-,63-,64-,65?,66?,67-/m0/s1.

What are the key properties of (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid?

Where does this data come from?

All data for (4S,7S)-7-[[(2S)-2,4-bis[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]butanoyl]amino]-4-[[(3R,8S,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,12,18-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid is sourced from PubChem (CID 159232028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).