4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C49H55N11O7 — CID 170261609

About 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 170261609) has the molecular formula C49H55N11O7 and a molecular weight of 910.05 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 170261609
• Molecular Formula: C49H55N11O7
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.43
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• SMILES: C=C1CN2C(=O)c3cc(OC)c(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8ccc(CNC(C)(C)C)cc87)n(C)c6)n(C)c5)n4)cc3N=C[C@]2(C)C1
• InChI: InChI=1S/C49H55N11O7/c1-29-22-49(5)28-50-35-21-40(39(66-9)20-34(35)46(64)60(49)24-29)67-16-10-11-42(61)54-41-27-58(8)43(55-41)45(63)53-32-18-37(56(6)25-32)44(62)52-33-19-38(57(7)26-33)47(65)59-15-14-31-13-12-30(17-36(31)59)23-51-48(2,3)4/h12-15,17-21,25-28,51H,1,10-11,16,22-24H2,2-9H3,(H,52,62)(H,53,63)(H,54,61)/t49-/m0/s1
• InChIKey: XORJIYMWLSRPAZ-GGCSAXROSA-N
• XLogP: 6.82
• TPSA: 200.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 170261609) is 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is C=C1CN2C(=O)c3cc(OC)c(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8ccc(CNC(C)(C)C)cc87)n(C)c6)n(C)c5)n4)cc3N=C[C@]2(C)C1.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is XORJIYMWLSRPAZ-GGCSAXROSA-N. The full InChI is InChI=1S/C49H55N11O7/c1-29-22-49(5)28-50-35-21-40(39(66-9)20-34(35)46(64)60(49)24-29)67-16-10-11-42(61)54-41-27-58(8)43(55-41)45(63)53-32-18-37(56(6)25-32)44(62)52-33-19-38(57(7)26-33)47(65)59-15-14-31-13-12-30(17-36(31)59)23-51-48(2,3)4/h12-15,17-21,25-28,51H,1,10-11,16,22-24H2,2-9H3,(H,52,62)(H,53,63)(H,54,61)/t49-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 910.05 g/mol, XLogP of 6.82, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-6a-methyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[[5-[6-[(tert-butylamino)methyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 170261609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).