2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C86H95N15O19S2 — CID 159094389

About 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159094389) has the molecular formula C86H95N15O19S2 and a molecular weight of 1706.93 g/mol. Its IUPAC name is 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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: 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 159094389
• Molecular Formula: C86H95N15O19S2
• Molecular Weight: 1706.93 g/mol
• Exact Mass: 1705.64
• IUPAC Name: 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)O)ccc5s4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C46H50N8O9S.C40H45N7O10S/c1-4-21-62-46(59)54-34-26-35(28(2)24-31(34)43(58)53-20-10-8-15-33(53)44(54)63-39-17-9-11-22-61-39)60-23-12-16-38(55)49-37-27-52(3)40(50-37)42(57)51-45-48-32-25-29(18-19-36(32)64-45)41(56)47-30-13-6-5-7-14-30;1-4-16-56-40(53)47-28-21-29(23(2)19-25(28)36(50)46-15-7-5-10-27(46)37(47)57-33-12-6-8-17-55-33)54-18-9-11-32(48)42-31-22-45(3)34(43-31)35(49)44-39-41-26-20-24(38(51)52)13-14-30(26)58-39/h4-7,13-14,18-19,24-27,33,39,44H,1,8-12,15-17,20-23H2,2-3H3,(H,47,56)(H,49,55)(H,48,51,57);4,13-14,19-22,27,33,37H,1,5-12,15-18H2,2-3H3,(H,42,48)(H,51,52)(H,41,44,49)/t33-,39?,44?;27-,33?,37?/m00/s1
• InChIKey: KCLZPHUFNPNNQO-QLPJDURDSA-N
• XLogP: 13.74
• TPSA: 399.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.93
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159094389) is 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)Nc6ccccc6)ccc5s4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4nc5cc(C(=O)O)ccc5s4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KCLZPHUFNPNNQO-QLPJDURDSA-N. The full InChI is InChI=1S/C46H50N8O9S.C40H45N7O10S/c1-4-21-62-46(59)54-34-26-35(28(2)24-31(34)43(58)53-20-10-8-15-33(53)44(54)63-39-17-9-11-22-61-39)60-23-12-16-38(55)49-37-27-52(3)40(50-37)42(57)51-45-48-32-25-29(18-19-36(32)64-45)41(56)47-30-13-6-5-7-14-30;1-4-16-56-40(53)47-28-21-29(23(2)19-25(28)36(50)46-15-7-5-10-27(46)37(47)57-33-12-6-8-17-55-33)54-18-9-11-32(48)42-31-22-45(3)34(43-31)35(49)44-39-41-26-20-24(38(51)52)13-14-30(26)58-39/h4-7,13-14,18-19,24-27,33,39,44H,1,8-12,15-17,20-23H2,2-3H3,(H,47,56)(H,49,55)(H,48,51,57);4,13-14,19-22,27,33,37H,1,5-12,15-18H2,2-3H3,(H,42,48)(H,51,52)(H,41,44,49)/t33-,39?,44?;27-,33?,37?/m00/s1.

What are the key properties of 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 1706.93 g/mol, XLogP of 13.74, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[[(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]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1,3-benzothiazole-5-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-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 159094389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).