4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide

C45H50N8O6 — CID 170724255

About 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide

4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide (PubChem CID 170724255) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
• PubChem CID: 170724255
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.39
• IUPAC Name: 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(NC(C)C)cc5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C45H50N8O6/c1-28(2)47-31-15-17-33(18-16-31)50-43(55)38-21-30(26-51(38)3)29-11-13-32(14-12-29)49-44(56)39-22-34(27-52(39)4)48-42(54)10-8-20-59-41-24-37-36(23-40(41)58-5)45(57)53-19-7-6-9-35(53)25-46-37/h11-18,21-28,35,47H,6-10,19-20H2,1-5H3,(H,48,54)(H,49,56)(H,50,55)/t35-/m0/s1
• InChIKey: RLYZNKNXVLNFMQ-DHUJRADRSA-N
• XLogP: 7.87
• TPSA: 160.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	7.87
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-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide (CID 170724255) is 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccc(NC(C)C)cc5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.

What is the InChIKey of 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide?

The InChIKey is RLYZNKNXVLNFMQ-DHUJRADRSA-N. The full InChI is InChI=1S/C45H50N8O6/c1-28(2)47-31-15-17-33(18-16-31)50-43(55)38-21-30(26-51(38)3)29-11-13-32(14-12-29)49-44(56)39-22-34(27-52(39)4)48-42(54)10-8-20-59-41-24-37-36(23-40(41)58-5)45(57)53-19-7-6-9-35(53)25-46-37/h11-18,21-28,35,47H,6-10,19-20H2,1-5H3,(H,48,54)(H,49,56)(H,50,55)/t35-/m0/s1.

What are the key properties of 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide?

4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide has a molecular weight of 798.95 g/mol, XLogP of 7.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 170724255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).