4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide

C49H57N9O7 — CID 129041457

About 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide

4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 129041457) has the molecular formula C49H57N9O7 and a molecular weight of 884.05 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide
• PubChem CID: 129041457
• Molecular Formula: C49H57N9O7
• Molecular Weight: 884.05 g/mol
• Exact Mass: 883.44
• IUPAC Name: 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide
• SMILES: CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(C(C)(C)OCC(C)(C)NN)cc6)CC4C=N5)cn3C)cc2)cn1C
• InChI: InChI=1S/C49H57N9O7/c1-48(2,55-50)29-65-49(3,4)34-15-11-30(12-16-34)32-20-37-25-52-39-24-43(42(63-8)23-38(39)47(62)58(37)27-32)64-19-9-10-44(59)53-36-22-41(57(7)28-36)46(61)54-35-17-13-31(14-18-35)33-21-40(45(60)51-5)56(6)26-33/h11-18,21-28,37,55H,9-10,19-20,29,50H2,1-8H3,(H,51,60)(H,53,59)(H,54,61)
• InChIKey: LAHLRLPVHNGAFQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 195.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.05
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide (CID 129041457) is 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide is CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(C(C)(C)OCC(C)(C)NN)cc6)CC4C=N5)cn3C)cc2)cn1C.

What is the InChIKey of 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide?

The InChIKey is LAHLRLPVHNGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N9O7/c1-48(2,55-50)29-65-49(3,4)34-15-11-30(12-16-34)32-20-37-25-52-39-24-43(42(63-8)23-38(39)47(62)58(37)27-32)64-19-9-10-44(59)53-36-22-41(57(7)28-36)46(61)54-35-17-13-31(14-18-35)33-21-40(45(60)51-5)56(6)26-33/h11-18,21-28,37,55H,9-10,19-20,29,50H2,1-8H3,(H,51,60)(H,53,59)(H,54,61).

What are the key properties of 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide?

4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 884.05 g/mol, XLogP of 6.91, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[8-[4-[2-(2-hydrazinyl-2-methylpropoxy)propan-2-yl]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 129041457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).