4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C85H97N11O18S — CID 158789272

About 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158789272) has the molecular formula C85H97N11O18S and a molecular weight of 1592.84 g/mol. Its IUPAC name is 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158789272
• Molecular Formula: C85H97N11O18S
• Molecular Weight: 1592.84 g/mol
• Exact Mass: 1591.67
• IUPAC Name: 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)Cc5nc6cc(C(C)=O)ccc6s5)n4)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)O)n4)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C47H50N6O9S.C37H43N5O9.CH4/c1-5-18-60-47(58)53-36-24-38(28(2)20-33(36)45(57)52-17-8-6-13-35(52)46(53)62-43-14-7-9-19-59-43)61-27-31-12-10-11-30(21-31)22-41(56)49-40-26-51(4)44(50-40)37(55)25-42-48-34-23-32(29(3)54)15-16-39(34)63-42;1-4-15-49-37(47)42-28-20-29(50-22-25-11-9-10-24(18-25)19-31(43)38-30-21-40(3)33(39-30)36(45)46)23(2)17-26(28)34(44)41-14-7-5-12-27(41)35(42)51-32-13-6-8-16-48-32;/h5,10-12,15-16,20-21,23-24,26,35,43,46H,1,6-9,13-14,17-19,22,25,27H2,2-4H3,(H,49,56);4,9-11,17-18,20-21,27,32,35H,1,5-8,12-16,19,22H2,2-3H3,(H,38,43)(H,45,46);1H4/t35-,43?,46?;27-,32?,35?;/m00./s1
• InChIKey: ISBKCNDFGOTARW-WGUJSPBSSA-N
• XLogP: 13.56
• TPSA: 333.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.84
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158789272) is 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)Cc5nc6cc(C(C)=O)ccc6s5)n4)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)O)n4)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ISBKCNDFGOTARW-WGUJSPBSSA-N. The full InChI is InChI=1S/C47H50N6O9S.C37H43N5O9.CH4/c1-5-18-60-47(58)53-36-24-38(28(2)20-33(36)45(57)52-17-8-6-13-35(52)46(53)62-43-14-7-9-19-59-43)61-27-31-12-10-11-30(21-31)22-41(56)49-40-26-51(4)44(50-40)37(55)25-42-48-34-23-32(29(3)54)15-16-39(34)63-42;1-4-15-49-37(47)42-28-20-29(50-22-25-11-9-10-24(18-25)19-31(43)38-30-21-40(3)33(39-30)36(45)46)23(2)17-26(28)34(44)41-14-7-5-12-27(41)35(42)51-32-13-6-8-16-48-32;/h5,10-12,15-16,20-21,23-24,26,35,43,46H,1,6-9,13-14,17-19,22,25,27H2,2-4H3,(H,49,56);4,9-11,17-18,20-21,27,32,35H,1,5-8,12-16,19,22H2,2-3H3,(H,38,43)(H,45,46);1H4/t35-,43?,46?;27-,32?,35?;/m00./s1.

What are the key properties of 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1592.84 g/mol, XLogP of 13.56, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetyl]amino]-1-methylimidazole-2-carboxylic acid;methane;prop-2-enyl (6aS)-3-[[3-[2-[[2-[2-(5-acetyl-1,3-benzothiazol-2-yl)acetyl]-1-methylimidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158789272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).