N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)

C143H151N21O24S2 — CID 160580823

About N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)

N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide) (PubChem CID 160580823) has the molecular formula C143H151N21O24S2 and a molecular weight of 2612.04 g/mol. Its IUPAC name is N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide).

Molecular Properties

• Compound Name: N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)
• PubChem CID: 160580823
• Molecular Formula: C143H151N21O24S2
• Molecular Weight: 2612.04 g/mol
• Exact Mass: 2610.07
• IUPAC Name: N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3ccc4sc(C(C)=O)cc4c3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(C)=O)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(C)=O)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc4sc(C(C)=O)cc4c3)n1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/2C37H40N6O6.C35H36N4O6S.C34H35N5O6S/c2*1-23(44)30-17-26(21-41(30)2)25-12-10-24(11-13-25)16-31(45)36-40-34(22-42(36)3)39-35(46)9-7-15-49-33-19-29-28(18-32(33)48-4)37(47)43-14-6-5-8-27(43)20-38-29;1-21(40)33-15-23-13-22(9-10-32(23)46-33)14-29(41)28-16-24(20-38(28)2)37-34(42)8-6-12-45-31-18-27-26(17-30(31)44-3)35(43)39-11-5-4-7-25(39)19-36-27;1-20(40)30-15-22-13-21(9-10-29(22)46-30)14-26(41)33-37-31(19-38(33)2)36-32(42)8-6-12-45-28-17-25-24(16-27(28)44-3)34(43)39-11-5-4-7-23(39)18-35-25/h2*10-13,17-22,27H,5-9,14-16H2,1-4H3,(H,39,46);9-10,13,15-20,25H,4-8,11-12,14H2,1-3H3,(H,37,42);9-10,13,15-19,23H,4-8,11-12,14H2,1-3H3,(H,36,42)/t2*27-;25-;23-/m0000/s1
• InChIKey: RBTJHTVQDPPASD-ODDAZNCISA-N
• XLogP: 23.31
• TPSA: 525.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 46
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2612.04
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)?

The IUPAC name of N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide) (CID 160580823) is N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide).

What is the SMILES notation for N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)?

The canonical SMILES for N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide) is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3ccc4sc(C(C)=O)cc4c3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(C)=O)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(C)=O)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc4sc(C(C)=O)cc4c3)n1)N=C[C@@H]1CCCCN1C2=O.

What is the InChIKey of N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)?

The InChIKey is RBTJHTVQDPPASD-ODDAZNCISA-N. The full InChI is InChI=1S/2C37H40N6O6.C35H36N4O6S.C34H35N5O6S/c2*1-23(44)30-17-26(21-41(30)2)25-12-10-24(11-13-25)16-31(45)36-40-34(22-42(36)3)39-35(46)9-7-15-49-33-19-29-28(18-32(33)48-4)37(47)43-14-6-5-8-27(43)20-38-29;1-21(40)33-15-23-13-22(9-10-32(23)46-33)14-29(41)28-16-24(20-38(28)2)37-34(42)8-6-12-45-31-18-27-26(17-30(31)44-3)35(43)39-11-5-4-7-25(39)19-36-27;1-20(40)30-15-22-13-21(9-10-29(22)46-30)14-26(41)33-37-31(19-38(33)2)36-32(42)8-6-12-45-28-17-25-24(16-27(28)44-3)34(43)39-11-5-4-7-23(39)18-35-25/h2*10-13,17-22,27H,5-9,14-16H2,1-4H3,(H,39,46);9-10,13,15-20,25H,4-8,11-12,14H2,1-3H3,(H,37,42);9-10,13,15-19,23H,4-8,11-12,14H2,1-3H3,(H,36,42)/t2*27-;25-;23-/m0000/s1.

What are the key properties of N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide)?

N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide) has a molecular weight of 2612.04 g/mol, XLogP of 23.31, 46 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;N-[5-[2-(2-acetyl-1-benzothiophen-5-yl)acetyl]-1-methylpyrrol-3-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;bis(N-[2-[2-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]acetyl]-1-methylimidazol-4-yl]-4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide) is sourced from PubChem (CID 160580823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).