6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C44H59N7O5 — CID 123969980

About 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 123969980) has the molecular formula C44H59N7O5 and a molecular weight of 766.00 g/mol. Its IUPAC name is 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 123969980
• Molecular Formula: C44H59N7O5
• Molecular Weight: 766.00 g/mol
• Exact Mass: 765.46
• IUPAC Name: 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CCC(=O)NCCNC(=O)C(NC(=O)C1CCC2CCC(CNCc3ccccc3)C(CC(N)C(=O)C(CC)NC)C(=O)N21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H59N7O5/c1-4-37(46-3)40(53)36(45)27-35-31(29-47-28-30-15-9-6-10-16-30)21-22-34-23-24-38(51(34)42(35)55)41(54)50-44(32-17-11-7-12-18-32,33-19-13-8-14-20-33)43(56)49-26-25-48-39(52)5-2/h6-20,31,34-38,46-47H,4-5,21-29,45H2,1-3H3,(H,48,52)(H,49,56)(H,50,54)
• InChIKey: YCVUBHAEVOBSMS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 174.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.00
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 123969980) is 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(=O)NCCNC(=O)C(NC(=O)C1CCC2CCC(CNCc3ccccc3)C(CC(N)C(=O)C(CC)NC)C(=O)N21)(c1ccccc1)c1ccccc1.

What is the InChIKey of 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is YCVUBHAEVOBSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N7O5/c1-4-37(46-3)40(53)36(45)27-35-31(29-47-28-30-15-9-6-10-16-30)21-22-34-23-24-38(51(34)42(35)55)41(54)50-44(32-17-11-7-12-18-32,33-19-13-8-14-20-33)43(56)49-26-25-48-39(52)5-2/h6-20,31,34-38,46-47H,4-5,21-29,45H2,1-3H3,(H,48,52)(H,49,56)(H,50,54).

What are the key properties of 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 766.00 g/mol, XLogP of 3.15, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-4-(methylamino)-3-oxohexyl]-7-[(benzylamino)methyl]-5-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 123969980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).