prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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

C45H52N6O11S — CID 169074452

About prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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

prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 169074452) has the molecular formula C45H52N6O11S and a molecular weight of 885.01 g/mol. Its IUPAC name is prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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: prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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: 169074452
• Molecular Formula: C45H52N6O11S
• Molecular Weight: 885.01 g/mol
• Exact Mass: 884.34
• IUPAC Name: prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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)Nc3cc(C(=O)Nc4ccc(-c5cc(C)c(C(=O)OC)s5)nc4)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C45H52N6O11S/c1-6-18-61-45(56)51-33-24-36(35(57-4)23-30(33)42(54)50-17-9-7-12-32(50)43(51)62-39-14-8-10-19-60-39)59-20-11-13-38(52)47-29-22-34(49(3)26-29)41(53)48-28-15-16-31(46-25-28)37-21-27(2)40(63-37)44(55)58-5/h6,15-16,21-26,32,39,43H,1,7-14,17-20H2,2-5H3,(H,47,52)(H,48,53)/t32-,39?,43?/m0/s1
• InChIKey: HRAWBHORKDOIAL-DIQBGYHQSA-N
• XLogP: 7.31
• TPSA: 189.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.01
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 169074452) is prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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)Nc3cc(C(=O)Nc4ccc(-c5cc(C)c(C(=O)OC)s5)nc4)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 HRAWBHORKDOIAL-DIQBGYHQSA-N. The full InChI is InChI=1S/C45H52N6O11S/c1-6-18-61-45(56)51-33-24-36(35(57-4)23-30(33)42(54)50-17-9-7-12-32(50)43(51)62-39-14-8-10-19-60-39)59-20-11-13-38(52)47-29-22-34(49(3)26-29)41(53)48-28-15-16-31(46-25-28)37-21-27(2)40(63-37)44(55)58-5/h6,15-16,21-26,32,39,43H,1,7-14,17-20H2,2-5H3,(H,47,52)(H,48,53)/t32-,39?,43?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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?

prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 885.01 g/mol, XLogP of 7.31, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-2-methoxy-3-[4-[[5-[[6-(5-methoxycarbonyl-4-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]-1-methylpyrrol-3-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 169074452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).