(3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid

C96H161N15O21S3 — CID 158865531

About (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 158865531) has the molecular formula C96H161N15O21S3 and a molecular weight of 1957.63 g/mol. Its IUPAC name is (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid
• PubChem CID: 158865531
• Molecular Formula: C96H161N15O21S3
• Molecular Weight: 1957.63 g/mol
• Exact Mass: 1956.12
• IUPAC Name: (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCCC(NC(=O)CCCC[C@@H]1SC[C@@H]2CC(=O)N[C@@H]21)C(=O)C[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C96H161N15O21S3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-72(105-85(122)33-22-21-32-83-88-68(59-135-83)54-86(123)111-88)78(116)51-64(40-45-133-5)90(127)104-57-70(115)49-66(48-62-34-36-69(114)37-35-62)93(130)108-75(38-39-84(99)121)79(117)50-63(28-23-25-42-97)91(128)106-73(30-24-26-43-98)80(118)52-65(47-60(2)3)92(129)107-74(31-27-44-103-96(101)102)81(119)53-67(58-112)94(131)109-76(41-46-134-6)82(120)55-71(61(4)113)95(132)110-77(89(100)126)56-87(124)125/h34-37,60-61,63-68,71-77,83,88,112-114H,7-33,38-59,97-98H2,1-6H3,(H2,99,121)(H2,100,126)(H,104,127)(H,105,122)(H,106,128)(H,107,129)(H,108,130)(H,109,131)(H,110,132)(H,111,123)(H,124,125)(H4,101,102,103)/t61-,63?,64-,65-,66-,67+,68+,71+,72?,73+,74+,75+,76+,77+,83+,88+/m1/s1
• InChIKey: JBEJUDCGGASTJN-OZSKHSOBSA-N
• XLogP: 5.93
• TPSA: 635.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 81
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid (CID 158865531) is (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid is CCCCCCCCCCCCCCCCC(NC(=O)CCCC[C@@H]1SC[C@@H]2CC(=O)N[C@@H]21)C(=O)C[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is JBEJUDCGGASTJN-OZSKHSOBSA-N. The full InChI is InChI=1S/C96H161N15O21S3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-72(105-85(122)33-22-21-32-83-88-68(59-135-83)54-86(123)111-88)78(116)51-64(40-45-133-5)90(127)104-57-70(115)49-66(48-62-34-36-69(114)37-35-62)93(130)108-75(38-39-84(99)121)79(117)50-63(28-23-25-42-97)91(128)106-73(30-24-26-43-98)80(118)52-65(47-60(2)3)92(129)107-74(31-27-44-103-96(101)102)81(119)53-67(58-112)94(131)109-76(41-46-134-6)82(120)55-71(61(4)113)95(132)110-77(89(100)126)56-87(124)125/h34-37,60-61,63-68,71-77,83,88,112-114H,7-33,38-59,97-98H2,1-6H3,(H2,99,121)(H2,100,126)(H,104,127)(H,105,122)(H,106,128)(H,107,129)(H,108,130)(H,109,131)(H,110,132)(H,111,123)(H,124,125)(H4,101,102,103)/t61-,63?,64-,65-,66-,67+,68+,71+,72?,73+,74+,75+,76+,77+,83+,88+/m1/s1.

What are the key properties of (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid?

(3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 1957.63 g/mol, XLogP of 5.93, 81 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 158865531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).