(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid

C97H149N11O31 — CID 161151191

IUPAC(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O)CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O)CC(=O)C(C)(C)N
InChIInChI=1S/C97H149N11O31/c1-62(109)65(27-19-22-55-102-87(120)72(98)30-16-14-15-29-68(110)39-45-74(92(128)129)106-84(117)53-49-78(96(136)137)108-86(119)52-48-77(95(134)135)105-83(116)33-18-11-7-5-9-13-26-58-139-71-43-36-64(37-44-71)90(124)125)60-79(112)66(61-80(113)97(2,3)100)28-20-23-56-103-88(121)73(99)31-21-24-54-101-81(114)50-38-67(91(126)127)59-69(111)40-46-75(93(130)131)107-85(118)51-47-76(94(132)133)104-82(115)32-17-10-6-4-8-12-25-57-138-70-41-34-63(35-42-70)89(122)123/h34-37,41-44,65-67,72-78H,4-33,38-40,45-61,98-100H2,1-3H3,(H,101,114)(H,102,120)(H,103,121)(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t65-,66-,67-,72+,73+,74+,75+,76+,77+,78+/m1/s1
InChIKeyXRLRAKDZDHDQIS-PNWRFFFJSA-N
MW1965.30 g/mol
LogP7.48
Rot. Bonds85

About (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid

(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid (PubChem CID 161151191) has the molecular formula C97H149N11O31 and a molecular weight of 1965.30 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid
PubChem CID161151191
Molecular FormulaC97H149N11O31
Molecular Weight1965.30 g/mol
Exact Mass1964.04
IUPAC Name(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O)CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O)CC(=O)C(C)(C)N
InChIInChI=1S/C97H149N11O31/c1-62(109)65(27-19-22-55-102-87(120)72(98)30-16-14-15-29-68(110)39-45-74(92(128)129)106-84(117)53-49-78(96(136)137)108-86(119)52-48-77(95(134)135)105-83(116)33-18-11-7-5-9-13-26-58-139-71-43-36-64(37-44-71)90(124)125)60-79(112)66(61-80(113)97(2,3)100)28-20-23-56-103-88(121)73(99)31-21-24-54-101-81(114)50-38-67(91(126)127)59-69(111)40-46-75(93(130)131)107-85(118)51-47-76(94(132)133)104-82(115)32-17-10-6-4-8-12-25-57-138-70-41-34-63(35-42-70)89(122)123/h34-37,41-44,65-67,72-78H,4-33,38-40,45-61,98-100H2,1-3H3,(H,101,114)(H,102,120)(H,103,121)(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t65-,66-,67-,72+,73+,74+,75+,76+,77+,78+/m1/s1
InChIKeyXRLRAKDZDHDQIS-PNWRFFFJSA-N
XLogP7.48
TPSA713.07 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds85
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001965.30
LogP ≤ 57.48
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid with MolForge

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Related Compounds

4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 159519928
4-[11-[[(1S,10S)-11-[[(5S)-6-[[(5R,8R)-5-acetyl-8-[4-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-[11-(4-carboxyphenoxy)undecanoylamino]-8-oxoundecanoyl]amino]hexanoyl]amino]butyl]-11,11-dimethyl-7,10-dioxododecyl]amino]-5-amino-6-oxohexyl]amino]-10-amino-1-carboxy-4,11-dioxoundecyl]amino]-11-oxoundecoxy]benzoic acid;molecular hydrogen;hydrate
CID 161305843
4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 161058429
(2R)-2-[3-[[(5S,12S)-5,12-diamino-13-[[(5R,8R)-12-[[(2S)-2-amino-6-[[(2S,11S)-2-amino-11-carboxy-11-(13-carboxytridecanoylamino)-8-oxoundecanoyl]amino]hexanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-8-carboxy-6-oxododecyl]amino]-6,13-dioxotridecyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 160793848
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen
CID 160872265
4-[(13R)-16-[[(2S,5S)-6-[[(4S)-5-[[(2S)-6-[[(5S)-5-amino-6-[[(5S)-7-[[(3S)-7-[[(2S,12S)-2-amino-12-[[(2S)-5-[[(2S,5S)-5-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-13-hydroxy-8,11-dioxotridecanoyl]amino]-2-oxoheptan-3-yl]amino]-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid
CID 160851048
4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid
CID 158397518
4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 161363256
4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 157346635
4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 161218715
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
CID 161261014
4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 90086706

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid?
The IUPAC name of (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid (CID 161151191) is (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid.
What is the SMILES notation for (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid?
The canonical SMILES for (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid is CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O)CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O)CC(=O)C(C)(C)N.
What is the InChIKey of (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid?
The InChIKey is XRLRAKDZDHDQIS-PNWRFFFJSA-N. The full InChI is InChI=1S/C97H149N11O31/c1-62(109)65(27-19-22-55-102-87(120)72(98)30-16-14-15-29-68(110)39-45-74(92(128)129)106-84(117)53-49-78(96(136)137)108-86(119)52-48-77(95(134)135)105-83(116)33-18-11-7-5-9-13-26-58-139-71-43-36-64(37-44-71)90(124)125)60-79(112)66(61-80(113)97(2,3)100)28-20-23-56-103-88(121)73(99)31-21-24-54-101-81(114)50-38-67(91(126)127)59-69(111)40-46-75(93(130)131)107-85(118)51-47-76(94(132)133)104-82(115)32-17-10-6-4-8-12-25-57-138-70-41-34-63(35-42-70)89(122)123/h34-37,41-44,65-67,72-78H,4-33,38-40,45-61,98-100H2,1-3H3,(H,101,114)(H,102,120)(H,103,121)(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)/t65-,66-,67-,72+,73+,74+,75+,76+,77+,78+/m1/s1.
What are the key properties of (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid?
(2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid has a molecular weight of 1965.30 g/mol, XLogP of 7.48, 85 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-[3-[[(5S)-6-[[(5R,8R)-8-acetyl-12-[[(2S,11S)-2-amino-11-carboxy-11-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]butanoyl]amino]-8-oxoundecanoyl]amino]-5-(3-amino-3-methyl-2-oxobutyl)-6-oxododecyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 161151191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).