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

C53H62N8O10 — CID 126640044

About prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 126640044) has the molecular formula C53H62N8O10 and a molecular weight of 971.12 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 126640044
• Molecular Formula: C53H62N8O10
• Molecular Weight: 971.12 g/mol
• Exact Mass: 970.46
• IUPAC Name: prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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(OCCCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccc(N)cc6)n(C)c5)cc4)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C53H62N8O10/c1-5-25-70-53(66)61-42-31-46(45(67-4)30-40(42)51(65)60-24-10-8-13-41(60)52(61)71-48-15-9-12-27-69-48)68-26-11-6-7-14-47(62)55-39-29-44(59(3)33-39)50(64)56-37-20-16-34(17-21-37)35-28-43(58(2)32-35)49(63)57-38-22-18-36(54)19-23-38/h5,16-23,28-33,41,48,52H,1,6-15,24-27,54H2,2-4H3,(H,55,62)(H,56,64)(H,57,63)/t41-,48?,52?/m0/s1
• InChIKey: HRDAOHVYYWZQDP-QVVOFCBOSA-N
• XLogP: 8.71
• TPSA: 209.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.12
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 126640044) is prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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(OCCCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccc(N)cc6)n(C)c5)cc4)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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 HRDAOHVYYWZQDP-QVVOFCBOSA-N. The full InChI is InChI=1S/C53H62N8O10/c1-5-25-70-53(66)61-42-31-46(45(67-4)30-40(42)51(65)60-24-10-8-13-41(60)52(61)71-48-15-9-12-27-69-48)68-26-11-6-7-14-47(62)55-39-29-44(59(3)33-39)50(64)56-37-20-16-34(17-21-37)35-28-43(58(2)32-35)49(63)57-38-22-18-36(54)19-23-38/h5,16-23,28-33,41,48,52H,1,6-15,24-27,54H2,2-4H3,(H,55,62)(H,56,64)(H,57,63)/t41-,48?,52?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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 971.12 g/mol, XLogP of 8.71, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-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 126640044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).