[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C53H62N6O11 — CID 146901676

About [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 146901676) has the molecular formula C53H62N6O11 and a molecular weight of 959.11 g/mol. Its IUPAC name is [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 146901676
• Molecular Formula: C53H62N6O11
• Molecular Weight: 959.11 g/mol
• Exact Mass: 958.45
• IUPAC Name: [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC(C)=C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NCC(=O)CCCCCN3C(=O)CC(C)C3=O)cc1)N=C[C@@H]1C=C(C)CN1C2=O
• InChI: InChI=1S/C53H62N6O11/c1-32-20-38-27-55-42-25-47(46(67-5)24-40(42)50(63)57(38)29-32)69-19-11-7-10-18-68-45-26-43-41(22-34(45)3)51(64)58-30-33(2)21-44(58)52(65)59(43)53(66)70-31-36-13-15-37(16-14-36)54-28-39(60)12-8-6-9-17-56-48(61)23-35(4)49(56)62/h13-16,20-22,24-27,35,38,44,52,54,65H,6-12,17-19,23,28-31H2,1-5H3/t35?,38-,44-,52-/m0/s1
• InChIKey: VHVBZXAQQADADQ-SFWIXFAKSA-N
• XLogP: 7.30
• TPSA: 196.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.11
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 146901676) is [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC(C)=C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NCC(=O)CCCCCN3C(=O)CC(C)C3=O)cc1)N=C[C@@H]1C=C(C)CN1C2=O.

What is the InChIKey of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is VHVBZXAQQADADQ-SFWIXFAKSA-N. The full InChI is InChI=1S/C53H62N6O11/c1-32-20-38-27-55-42-25-47(46(67-5)24-40(42)50(63)57(38)29-32)69-19-11-7-10-18-68-45-26-43-41(22-34(45)3)51(64)58-30-33(2)21-44(58)52(65)59(43)53(66)70-31-36-13-15-37(16-14-36)54-28-39(60)12-8-6-9-17-56-48(61)23-35(4)49(56)62/h13-16,20-22,24-27,35,38,44,52,54,65H,6-12,17-19,23,28-31H2,1-5H3/t35?,38-,44-,52-/m0/s1.

What are the key properties of [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 959.11 g/mol, XLogP of 7.30, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-11-oxo-6a,9-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 146901676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).