(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid

C90H124N10O29S — CID 167651769

About (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid

(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid (PubChem CID 167651769) has the molecular formula C90H124N10O29S and a molecular weight of 1842.09 g/mol. Its IUPAC name is (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
• PubChem CID: 167651769
• Molecular Formula: C90H124N10O29S
• Molecular Weight: 1842.09 g/mol
• Exact Mass: 1840.83
• IUPAC Name: (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@H](CO)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)/C=C/C(=O)NCCN1C(=O)CSC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)CC(Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCN
• InChI: InChI=1S/C90H124N10O29S/c1-8-50(4)82(76(113)39-58(33-55-17-22-62(105)23-18-55)85(124)95-68(32-49(2)3)72(109)37-59(41-80(118)119)84(123)94-51(5)14-12-13-29-91)99-87(126)61(46-101)40-73(110)69(35-56-19-24-63(106)25-20-56)96-86(125)60(42-81(120)121)38-74(111)71(47-102)98-89(128)67(53(7)104)44-75(112)70(34-54-15-10-9-11-16-54)97-88(127)66(52(6)103)43-65(108)45-93-83(122)57(21-28-79(116)117)36-64(107)26-27-77(114)92-30-31-100-78(115)48-130-90(100)129/h9-11,15-20,22-27,49-53,57-61,66-71,82,101-106H,8,12-14,21,28-48,91H2,1-7H3,(H,92,114)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,126)(H,116,117)(H,118,119)(H,120,121)/b27-26+/t50-,51+,52+,53+,57+,58?,59-,60-,61-,66-,67-,68-,69-,70-,71-,82?/m0/s1
• InChIKey: TUDHMLUBWJPLBY-NMRXTJOKSA-N
• XLogP: 1.35
• TPSA: 648.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 64
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.09
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid (CID 167651769) is (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid is CC[C@H](C)C(NC(=O)[C@H](CO)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)/C=C/C(=O)NCCN1C(=O)CSC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)CC(Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCN.

What is the InChIKey of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

The InChIKey is TUDHMLUBWJPLBY-NMRXTJOKSA-N. The full InChI is InChI=1S/C90H124N10O29S/c1-8-50(4)82(76(113)39-58(33-55-17-22-62(105)23-18-55)85(124)95-68(32-49(2)3)72(109)37-59(41-80(118)119)84(123)94-51(5)14-12-13-29-91)99-87(126)61(46-101)40-73(110)69(35-56-19-24-63(106)25-20-56)96-86(125)60(42-81(120)121)38-74(111)71(47-102)98-89(128)67(53(7)104)44-75(112)70(34-54-15-10-9-11-16-54)97-88(127)66(52(6)103)43-65(108)45-93-83(122)57(21-28-79(116)117)36-64(107)26-27-77(114)92-30-31-100-78(115)48-130-90(100)129/h9-11,15-20,22-27,49-53,57-61,66-71,82,101-106H,8,12-14,21,28-48,91H2,1-7H3,(H,92,114)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,126)(H,116,117)(H,118,119)(H,120,121)/b27-26+/t50-,51+,52+,53+,57+,58?,59-,60-,61-,66-,67-,68-,69-,70-,71-,82?/m0/s1.

What are the key properties of (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid has a molecular weight of 1842.09 g/mol, XLogP of 1.35, 64 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(E,2R)-2-(2-carboxyethyl)-7-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-4,7-dioxohept-5-enoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 167651769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).