1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide

C48H51N11O9 — CID 170261820

About 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide

1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide (PubChem CID 170261820) has the molecular formula C48H51N11O9 and a molecular weight of 926.00 g/mol. Its IUPAC name is 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide
• PubChem CID: 170261820
• Molecular Formula: C48H51N11O9
• Molecular Weight: 926.00 g/mol
• Exact Mass: 925.39
• IUPAC Name: 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)NCCCOC)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C48H51N11O9/c1-28-17-33-23-50-35-22-40(39(67-6)21-34(35)47(64)59(33)24-28)68-16-7-9-42(60)53-41-27-57(4)43(54-41)46(63)52-31-19-37(55(2)25-31)45(62)51-32-20-38(56(3)26-32)48(65)58-14-12-29-18-30(10-11-36(29)58)44(61)49-13-8-15-66-5/h10-12,14,18-23,25-27,33H,1,7-9,13,15-17,24H2,2-6H3,(H,49,61)(H,51,62)(H,52,63)(H,53,60)/t33-/m0/s1
• InChIKey: HASMFXBMPSKNTQ-XIFFEERXSA-N
• XLogP: 5.30
• TPSA: 226.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.00
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide?

The IUPAC name of 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide (CID 170261820) is 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide.

What is the SMILES notation for 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide?

The canonical SMILES for 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(=O)NCCCOC)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide?

The InChIKey is HASMFXBMPSKNTQ-XIFFEERXSA-N. The full InChI is InChI=1S/C48H51N11O9/c1-28-17-33-23-50-35-22-40(39(67-6)21-34(35)47(64)59(33)24-28)68-16-7-9-42(60)53-41-27-57(4)43(54-41)46(63)52-31-19-37(55(2)25-31)45(62)51-32-20-38(56(3)26-32)48(65)58-14-12-29-18-30(10-11-36(29)58)44(61)49-13-8-15-66-5/h10-12,14,18-23,25-27,33H,1,7-9,13,15-17,24H2,2-6H3,(H,49,61)(H,51,62)(H,52,63)(H,53,60)/t33-/m0/s1.

What are the key properties of 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide?

1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide has a molecular weight of 926.00 g/mol, XLogP of 5.30, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide is sourced from PubChem (CID 170261820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).