prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C51H52N8O10S — CID 140924314

About prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 140924314) has the molecular formula C51H52N8O10S and a molecular weight of 969.09 g/mol. Its IUPAC name is prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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: prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 140924314
• Molecular Formula: C51H52N8O10S
• Molecular Weight: 969.09 g/mol
• Exact Mass: 968.35
• IUPAC Name: prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)Nc5nc6cc(C(=O)Nc7ccccc7)ccc6s5)n4)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C51H52N8O10S/c1-4-22-67-51(64)59-38-28-40(39(65-3)27-35(38)48(63)58-21-10-8-17-37(58)49(59)69-44-18-9-11-23-66-44)68-30-32-14-12-13-31(24-32)25-43(60)54-42-29-57(2)45(55-42)47(62)56-50-53-36-26-33(19-20-41(36)70-50)46(61)52-34-15-6-5-7-16-34/h4-7,12-16,19-20,24,26-29,37,44,49H,1,8-11,17-18,21-23,25,30H2,2-3H3,(H,52,61)(H,54,60)(H,53,56,62)/t37-,44?,49?/m0/s1
• InChIKey: PXOYQPXTRRNZIZ-ZGFNNIIRSA-N
• XLogP: 8.31
• TPSA: 204.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.09
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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 prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 140924314) is prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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 prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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 prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)Nc5nc6cc(C(=O)Nc7ccccc7)ccc6s5)n4)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is PXOYQPXTRRNZIZ-ZGFNNIIRSA-N. The full InChI is InChI=1S/C51H52N8O10S/c1-4-22-67-51(64)59-38-28-40(39(65-3)27-35(38)48(63)58-21-10-8-17-37(58)49(59)69-44-18-9-11-23-66-44)68-30-32-14-12-13-31(24-32)25-43(60)54-42-29-57(2)45(55-42)47(62)56-50-53-36-26-33(19-20-41(36)70-50)46(61)52-34-15-6-5-7-16-34/h4-7,12-16,19-20,24,26-29,37,44,49H,1,8-11,17-18,21-23,25,30H2,2-3H3,(H,52,61)(H,54,60)(H,53,56,62)/t37-,44?,49?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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 969.09 g/mol, XLogP of 8.31, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-2-methoxy-3-[[3-[2-[[1-methyl-2-[[5-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]phenyl]methoxy]-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 140924314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).