4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide

C40H46N8O6 — CID 126725776

About 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide

4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide (PubChem CID 126725776) has the molecular formula C40H46N8O6 and a molecular weight of 734.86 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
• PubChem CID: 126725776
• Molecular Formula: C40H46N8O6
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.35
• IUPAC Name: 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)NCCNC(C)C)n(C)c4)cc3)n(C)c1)N=C[C@H]1CC=CN1C2=O
• InChI: InChI=1S/C40H46N8O6/c1-25(2)41-14-15-42-38(50)33-18-27(23-46(33)3)26-10-12-28(13-11-26)45-39(51)34-19-29(24-47(34)4)44-37(49)9-7-17-54-36-21-32-31(20-35(36)53-5)40(52)48-16-6-8-30(48)22-43-32/h6,10-13,16,18-25,30,41H,7-9,14-15,17H2,1-5H3,(H,42,50)(H,44,49)(H,45,51)/t30-/m1/s1
• InChIKey: WJIACPSGHZWIET-SSEXGKCCSA-N
• XLogP: 5.26
• TPSA: 160.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide (CID 126725776) is 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide.

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

The canonical SMILES for 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)NCCNC(C)C)n(C)c4)cc3)n(C)c1)N=C[C@H]1CC=CN1C2=O.

What is the InChIKey of 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide?

The InChIKey is WJIACPSGHZWIET-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H46N8O6/c1-25(2)41-14-15-42-38(50)33-18-27(23-46(33)3)26-10-12-28(13-11-26)45-39(51)34-19-29(24-47(34)4)44-37(49)9-7-17-54-36-21-32-31(20-35(36)53-5)40(52)48-16-6-8-30(48)22-43-32/h6,10-13,16,18-25,30,41H,7-9,14-15,17H2,1-5H3,(H,42,50)(H,44,49)(H,45,51)/t30-/m1/s1.

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

4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide has a molecular weight of 734.86 g/mol, XLogP of 5.26, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 126725776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).