4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C45H48N10O6 — CID 162083659

About 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 162083659) has the molecular formula C45H48N10O6 and a molecular weight of 824.94 g/mol. Its IUPAC name is 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 162083659
• Molecular Formula: C45H48N10O6
• Molecular Weight: 824.94 g/mol
• Exact Mass: 824.38
• IUPAC Name: 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: C=C1CN2C(=O)c3cc(C)c(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)N7Cc8ccc(N)cc8C7)n(C)c6)n(C)c5)n4)cc3N=C[C@]2(C)C1
• InChI: InChI=1S/C45H48N10O6/c1-26-18-45(3)25-47-34-17-38(27(2)12-33(34)43(59)55(45)19-26)61-11-7-8-40(57)49-39-24-53(6)41(50-39)37(56)14-28-13-35(51(4)20-28)42(58)48-32-16-36(52(5)23-32)44(60)54-21-29-9-10-31(46)15-30(29)22-54/h9-10,12-13,15-17,20,23-25H,1,7-8,11,14,18-19,21-22,46H2,2-6H3,(H,48,58)(H,49,57)/t45-/m0/s1
• InChIKey: KJCHKEMFEBAFRL-GWHBCOKCSA-N
• XLogP: 5.50
• TPSA: 191.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 162083659) is 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is C=C1CN2C(=O)c3cc(C)c(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)N7Cc8ccc(N)cc8C7)n(C)c6)n(C)c5)n4)cc3N=C[C@]2(C)C1.

What is the InChIKey of 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is KJCHKEMFEBAFRL-GWHBCOKCSA-N. The full InChI is InChI=1S/C45H48N10O6/c1-26-18-45(3)25-47-34-17-38(27(2)12-33(34)43(59)55(45)19-26)61-11-7-8-40(57)49-39-24-53(6)41(50-39)37(56)14-28-13-35(51(4)20-28)42(58)48-32-16-36(52(5)23-32)44(60)54-21-29-9-10-31(46)15-30(29)22-54/h9-10,12-13,15-17,20,23-25H,1,7-8,11,14,18-19,21-22,46H2,2-6H3,(H,48,58)(H,49,57)/t45-/m0/s1.

What are the key properties of 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?

4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 824.94 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[[(6aS)-2,6a-dimethyl-8-methylidene-11-oxo-7,9-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-amino-1,3-dihydroisoindole-2-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 162083659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).