(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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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

C90H127N11O29S — CID 167685519

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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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 167685519) has the molecular formula C90H127N11O29S and a molecular weight of 1859.12 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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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: 167685519
• Molecular Formula: C90H127N11O29S
• Molecular Weight: 1859.12 g/mol
• Exact Mass: 1857.85
• 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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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@H](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)NC(=O)CCCCNC(=O)CN1C(=O)CSC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](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/C90H127N11O29S/c1-8-50(4)82(75(113)38-57(33-55-20-24-61(106)25-21-55)84(124)96-67(32-49(2)3)71(109)36-58(40-80(119)120)83(123)94-51(5)16-12-14-30-91)100-86(126)60(46-102)39-72(110)68(35-56-22-26-62(107)27-23-56)97-85(125)59(41-81(121)122)37-73(111)70(47-103)99-88(128)65(53(7)105)43-74(112)69(34-54-17-10-9-11-18-54)98-87(127)64(52(6)104)42-63(108)44-93-89(129)66(28-29-79(117)118)95-76(114)19-13-15-31-92-77(115)45-101-78(116)48-131-90(101)130/h9-11,17-18,20-27,49-53,57-60,64-70,82,102-107H,8,12-16,19,28-48,91H2,1-7H3,(H,92,115)(H,93,129)(H,94,123)(H,95,114)(H,96,124)(H,97,125)(H,98,127)(H,99,128)(H,100,126)(H,117,118)(H,119,120)(H,121,122)/t50-,51+,52+,53+,57+,58-,59-,60-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
• InChIKey: NISOEJMLQBSSSJ-DGWSCFMCSA-N
• XLogP: 0.87
• TPSA: 661.00 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 65
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.12
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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 167685519) 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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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@H](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)NC(=O)CCCCNC(=O)CN1C(=O)CSC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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 NISOEJMLQBSSSJ-DGWSCFMCSA-N. The full InChI is InChI=1S/C90H127N11O29S/c1-8-50(4)82(75(113)38-57(33-55-20-24-61(106)25-21-55)84(124)96-67(32-49(2)3)71(109)36-58(40-80(119)120)83(123)94-51(5)16-12-14-30-91)100-86(126)60(46-102)39-72(110)68(35-56-22-26-62(107)27-23-56)97-85(125)59(41-81(121)122)37-73(111)70(47-103)99-88(128)65(53(7)105)43-74(112)69(34-54-17-10-9-11-18-54)98-87(127)64(52(6)104)42-63(108)44-93-89(129)66(28-29-79(117)118)95-76(114)19-13-15-31-92-77(115)45-101-78(116)48-131-90(101)130/h9-11,17-18,20-27,49-53,57-60,64-70,82,102-107H,8,12-16,19,28-48,91H2,1-7H3,(H,92,115)(H,93,129)(H,94,123)(H,95,114)(H,96,124)(H,97,125)(H,98,127)(H,99,128)(H,100,126)(H,117,118)(H,119,120)(H,121,122)/t50-,51+,52+,53+,57+,58-,59-,60-,64-,65-,66-,67-,68-,69-,70-,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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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 1859.12 g/mol, XLogP of 0.87, 65 rotatable bonds, 19 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-[[(2S)-4-carboxy-2-[5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoylamino]butanoyl]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 167685519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).