6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide

C45H59N5O5 — CID 123199598

About 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide

6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide (PubChem CID 123199598) has the molecular formula C45H59N5O5 and a molecular weight of 750.00 g/mol. Its IUPAC name is 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide
• PubChem CID: 123199598
• Molecular Formula: C45H59N5O5
• Molecular Weight: 750.00 g/mol
• Exact Mass: 749.45
• IUPAC Name: 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide
• SMILES: CCC(=O)NCCNC(=O)C(NC(=O)C1CCC2CCC(CNCc3ccccc3)C(C(C)C(=O)C(CC)NC)C(=O)C21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H59N5O5/c1-5-37(46-4)41(52)30(3)39-33(29-47-28-31-16-10-7-11-17-31)23-22-32-24-25-36(40(32)42(39)53)43(54)50-45(34-18-12-8-13-19-34,35-20-14-9-15-21-35)44(55)49-27-26-48-38(51)6-2/h7-21,30,32-33,36-37,39-40,46-47H,5-6,22-29H2,1-4H3,(H,48,51)(H,49,55)(H,50,54)
• InChIKey: GHZCSYKDQULVHM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 145.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.00
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide?

The IUPAC name of 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide (CID 123199598) is 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide.

What is the SMILES notation for 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide?

The canonical SMILES for 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide is CCC(=O)NCCNC(=O)C(NC(=O)C1CCC2CCC(CNCc3ccccc3)C(C(C)C(=O)C(CC)NC)C(=O)C21)(c1ccccc1)c1ccccc1.

What is the InChIKey of 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide?

The InChIKey is GHZCSYKDQULVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N5O5/c1-5-37(46-4)41(52)30(3)39-33(29-47-28-31-16-10-7-11-17-31)23-22-32-24-25-36(40(32)42(39)53)43(54)50-45(34-18-12-8-13-19-34,35-20-14-9-15-21-35)44(55)49-27-26-48-38(51)6-2/h7-21,30,32-33,36-37,39-40,46-47H,5-6,22-29H2,1-4H3,(H,48,51)(H,49,55)(H,50,54).

What are the key properties of 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide?

6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide has a molecular weight of 750.00 g/mol, XLogP of 4.92, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(benzylamino)methyl]-7-[4-(methylamino)-3-oxohexan-2-yl]-8-oxo-N-[2-oxo-1,1-diphenyl-2-[2-(propanoylamino)ethylamino]ethyl]-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1-carboxamide is sourced from PubChem (CID 123199598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).