methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

C41H43N9O8 — CID 71606412

About methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 71606412) has the molecular formula C41H43N9O8 and a molecular weight of 789.85 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
• PubChem CID: 71606412
• Molecular Formula: C41H43N9O8
• Molecular Weight: 789.85 g/mol
• Exact Mass: 789.32
• IUPAC Name: methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
• SMILES: COC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)cn3C)cn2C)cn1C
• InChI: InChI=1S/C41H43N9O8/c1-47-21-25(16-31(47)38(52)44-27-17-32(48(2)22-27)39(53)46-35-23-49(3)37(45-35)41(55)57-5)24-10-12-26(13-11-24)43-36(51)9-7-15-58-34-19-30-29(18-33(34)56-4)40(54)50-14-6-8-28(50)20-42-30/h10-13,16-23,28H,6-9,14-15H2,1-5H3,(H,43,51)(H,44,52)(H,46,53)/t28-/m0/s1
• InChIKey: AAOAPHBWRTZMGJ-NDEPHWFRSA-N
• XLogP: 5.18
• TPSA: 192.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.85
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The IUPAC name of methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 71606412) is methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

What is the SMILES notation for methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The canonical SMILES for methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is COC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)cn3C)cn2C)cn1C.

What is the InChIKey of methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The InChIKey is AAOAPHBWRTZMGJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H43N9O8/c1-47-21-25(16-31(47)38(52)44-27-17-32(48(2)22-27)39(53)46-35-23-49(3)37(45-35)41(55)57-5)24-10-12-26(13-11-24)43-36(51)9-7-15-58-34-19-30-29(18-33(34)56-4)40(54)50-14-6-8-28(50)20-42-30/h10-13,16-23,28H,6-9,14-15H2,1-5H3,(H,43,51)(H,44,52)(H,46,53)/t28-/m0/s1.

What are the key properties of methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 789.85 g/mol, XLogP of 5.18, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 71606412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).