prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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

C50H56N8O9 — CID 163768611

About prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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 163768611) has the molecular formula C50H56N8O9 and a molecular weight of 913.04 g/mol. Its IUPAC name is prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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: 163768611
• Molecular Formula: C50H56N8O9
• Molecular Weight: 913.04 g/mol
• Exact Mass: 912.42
• IUPAC Name: prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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(=O)Nc6cccnc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C50H56N8O9/c1-5-22-66-50(63)58-40-28-43(32(2)25-38(40)48(62)57-21-8-6-13-39(57)49(58)67-45-15-7-9-23-65-45)64-24-11-14-44(59)52-37-27-42(56(4)31-37)47(61)53-35-18-16-33(17-19-35)34-26-41(55(3)30-34)46(60)54-36-12-10-20-51-29-36/h5,10,12,16-20,25-31,39,45,49H,1,6-9,11,13-15,21-24H2,2-4H3,(H,52,59)(H,53,61)(H,54,60)/t39-,45?,49?/m0/s1
• InChIKey: UTCSMGKTFJCXLI-NPZJEWPPSA-N
• XLogP: 8.04
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.04
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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 163768611) is prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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(=O)Nc6cccnc6)n(C)c5)cc4)n(C)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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 UTCSMGKTFJCXLI-NPZJEWPPSA-N. The full InChI is InChI=1S/C50H56N8O9/c1-5-22-66-50(63)58-40-28-43(32(2)25-38(40)48(62)57-21-8-6-13-39(57)49(58)67-45-15-7-9-23-65-45)64-24-11-14-44(59)52-37-27-42(56(4)31-37)47(61)53-35-18-16-33(17-19-35)34-26-41(55(3)30-34)46(60)54-36-12-10-20-51-29-36/h5,10,12,16-20,25-31,39,45,49H,1,6-9,11,13-15,21-24H2,2-4H3,(H,52,59)(H,53,61)(H,54,60)/t39-,45?,49?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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 913.04 g/mol, XLogP of 8.04, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(pyridin-3-ylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-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 163768611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).