[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C60H70N6O13S — CID 58473189

About [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58473189) has the molecular formula C60H70N6O13S and a molecular weight of 1115.32 g/mol. Its IUPAC name is [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 58473189
• Molecular Formula: C60H70N6O13S
• Molecular Weight: 1115.32 g/mol
• Exact Mass: 1114.47
• IUPAC Name: [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NCC(=O)CCOCCCC(=O)CCN5C(=O)CC(SC)C5=O)cc4)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C60H70N6O13S/c1-6-12-40-27-43-33-62-48-30-53(52(75-4)29-46(48)56(70)64(43)35-40)78-24-10-8-9-23-77-51-31-49-47(26-38(51)3)57(71)65-36-41(13-7-2)28-50(65)58(72)66(49)60(74)79-37-39-15-17-42(18-16-39)61-34-45(68)20-25-76-22-11-14-44(67)19-21-63-55(69)32-54(80-5)59(63)73/h6-7,12-13,15-18,26,29-31,33,35-36,43,50,54,58,61,72H,8-11,14,19-25,27-28,32,34,37H2,1-5H3/b12-6+,13-7+/t43-,50-,54?,58-/m0/s1
• InChIKey: ATGNSTAFLSEHDZ-RKVSJDEKSA-N
• XLogP: 8.79
• TPSA: 223.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.32
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58473189) is [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NCC(=O)CCOCCCC(=O)CCN5C(=O)CC(SC)C5=O)cc4)cc3N=C[C@@H]2C1.

What is the InChIKey of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ATGNSTAFLSEHDZ-RKVSJDEKSA-N. The full InChI is InChI=1S/C60H70N6O13S/c1-6-12-40-27-43-33-62-48-30-53(52(75-4)29-46(48)56(70)64(43)35-40)78-24-10-8-9-23-77-51-31-49-47(26-38(51)3)57(71)65-36-41(13-7-2)28-50(65)58(72)66(49)60(74)79-37-39-15-17-42(18-16-39)61-34-45(68)20-25-76-22-11-14-44(67)19-21-63-55(69)32-54(80-5)59(63)73/h6-7,12-13,15-18,26,29-31,33,35-36,43,50,54,58,61,72H,8-11,14,19-25,27-28,32,34,37H2,1-5H3/b12-6+,13-7+/t43-,50-,54?,58-/m0/s1.

What are the key properties of [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1115.32 g/mol, XLogP of 8.79, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58473189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).