4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide

C90H90N18O14S2 — CID 158718303

About 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide

4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 158718303) has the molecular formula C90H90N18O14S2 and a molecular weight of 1711.96 g/mol. Its IUPAC name is 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
• PubChem CID: 158718303
• Molecular Formula: C90H90N18O14S2
• Molecular Weight: 1711.96 g/mol
• Exact Mass: 1710.63
• IUPAC Name: 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(S(C)(=O)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(SC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C45H45N9O8S.C45H45N9O6S/c1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)62-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(63(6,60)61)9-10-35(29)53;1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)60-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(61-6)9-10-35(29)53/h9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56);9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56)/t2*31-/m00/s1
• InChIKey: IJPFGCOHKUHABQ-RDQDPSSYSA-N
• XLogP: 12.15
• TPSA: 367.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.96
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?

The IUPAC name of 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide (CID 158718303) is 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(S(C)(=O)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(SC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?

The InChIKey is IJPFGCOHKUHABQ-RDQDPSSYSA-N. The full InChI is InChI=1S/C45H45N9O8S.C45H45N9O6S/c1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)62-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(63(6,60)61)9-10-35(29)53;1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)60-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(61-6)9-10-35(29)53/h9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56);9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56)/t2*31-/m00/s1.

What are the key properties of 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?

4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 1711.96 g/mol, XLogP of 12.15, 26 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-(5-methylsulfonylindole-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 158718303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).