4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)

C136H144N18O24S — CID 159917791

About 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)

4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide) (PubChem CID 159917791) has the molecular formula C136H144N18O24S and a molecular weight of 2446.82 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide).

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)
• PubChem CID: 159917791
• Molecular Formula: C136H144N18O24S
• Molecular Weight: 2446.82 g/mol
• Exact Mass: 2445.03
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3ccc(C)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1ccc(C(=O)Nc3ccc(-c4cc(C)n(C)c4)cc3)cc1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1ccc(C(=O)Nc3ccc4sc(C)cc4c3)cc1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(C)cc3)n1)N=C[C@@H]1CCCCN1C2=O.O=C=O.O=C=O
• InChI: InChI=1S/C37H39N5O5.C34H34N4O5S.C32H36N4O5.C31H35N5O5.2CO2/c1-24-19-27(23-41(24)2)25-9-13-29(14-10-25)40-36(44)26-11-15-28(16-12-26)39-35(43)8-6-18-47-34-21-32-31(20-33(34)46-3)37(45)42-17-5-4-7-30(42)22-38-32;1-21-16-23-17-25(12-13-31(23)44-21)37-33(40)22-8-10-24(11-9-22)36-32(39)7-5-15-43-30-19-28-27(18-29(30)42-2)34(41)38-14-4-3-6-26(38)20-35-28;1-21-9-11-22(12-10-21)15-28(37)27-16-23(20-35(27)2)34-31(38)8-6-14-41-30-18-26-25(17-29(30)40-3)32(39)36-13-5-4-7-24(36)19-33-26;1-20-9-11-21(12-10-20)15-25(37)30-34-28(19-35(30)2)33-29(38)8-6-14-41-27-17-24-23(16-26(27)40-3)31(39)36-13-5-4-7-22(36)18-32-24;2*2-1-3/h9-16,19-23,30H,4-8,17-18H2,1-3H3,(H,39,43)(H,40,44);8-13,16-20,26H,3-7,14-15H2,1-2H3,(H,36,39)(H,37,40);9-12,16-20,24H,4-8,13-15H2,1-3H3,(H,34,38);9-12,16-19,22H,4-8,13-15H2,1-3H3,(H,33,38);;/t30-;26-;24-;22-;;/m0000../s1
• InChIKey: NXZVYKISGKOXPW-AASCDZAVSA-N
• XLogP: 22.53
• TPSA: 509.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2446.82
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide) (CID 159917791) is 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide).

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide) is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3ccc(C)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1ccc(C(=O)Nc3ccc(-c4cc(C)n(C)c4)cc3)cc1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1ccc(C(=O)Nc3ccc4sc(C)cc4c3)cc1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(C)cc3)n1)N=C[C@@H]1CCCCN1C2=O.O=C=O.O=C=O.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)?

The InChIKey is NXZVYKISGKOXPW-AASCDZAVSA-N. The full InChI is InChI=1S/C37H39N5O5.C34H34N4O5S.C32H36N4O5.C31H35N5O5.2CO2/c1-24-19-27(23-41(24)2)25-9-13-29(14-10-25)40-36(44)26-11-15-28(16-12-26)39-35(43)8-6-18-47-34-21-32-31(20-33(34)46-3)37(45)42-17-5-4-7-30(42)22-38-32;1-21-16-23-17-25(12-13-31(23)44-21)37-33(40)22-8-10-24(11-9-22)36-32(39)7-5-15-43-30-19-28-27(18-29(30)42-2)34(41)38-14-4-3-6-26(38)20-35-28;1-21-9-11-22(12-10-21)15-28(37)27-16-23(20-35(27)2)34-31(38)8-6-14-41-30-18-26-25(17-29(30)40-3)32(39)36-13-5-4-7-24(36)19-33-26;1-20-9-11-21(12-10-20)15-25(37)30-34-28(19-35(30)2)33-29(38)8-6-14-41-27-17-24-23(16-26(27)40-3)31(39)36-13-5-4-7-22(36)18-32-24;2*2-1-3/h9-16,19-23,30H,4-8,17-18H2,1-3H3,(H,39,43)(H,40,44);8-13,16-20,26H,3-7,14-15H2,1-2H3,(H,36,39)(H,37,40);9-12,16-20,24H,4-8,13-15H2,1-3H3,(H,34,38);9-12,16-19,22H,4-8,13-15H2,1-3H3,(H,33,38);;/t30-;26-;24-;22-;;/m0000../s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide)?

4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide) has a molecular weight of 2446.82 g/mol, XLogP of 22.53, 39 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide;4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(2-methyl-1-benzothiophen-5-yl)benzamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide;4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-5-[2-(4-methylphenyl)acetyl]pyrrol-3-yl]butanamide;bis(carbon dioxide) is sourced from PubChem (CID 159917791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).