N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C35H38Cl2N6O2 — CID 127054119

About N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054119) has the molecular formula C35H38Cl2N6O2 and a molecular weight of 645.64 g/mol. Its IUPAC name is N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 127054119
• Molecular Formula: C35H38Cl2N6O2
• Molecular Weight: 645.64 g/mol
• Exact Mass: 644.24
• IUPAC Name: N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C35H38Cl2N6O2/c36-28-13-9-24(10-14-28)31(25-11-15-29(37)16-12-25)22-43-19-17-30(42-32(34(43)45)6-3-18-40-35(38)39)21-41-33(44)27-8-7-23-4-1-2-5-26(23)20-27/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40)/t30-,32-/m1/s1
• InChIKey: VJYVPFLTKPIWGV-XLJNKUFUSA-N
• XLogP: 5.32
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054119) is N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1=O.

What is the InChIKey of N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is VJYVPFLTKPIWGV-XLJNKUFUSA-N. The full InChI is InChI=1S/C35H38Cl2N6O2/c36-28-13-9-24(10-14-28)31(25-11-15-29(37)16-12-25)22-43-19-17-30(42-32(34(43)45)6-3-18-40-35(38)39)21-41-33(44)27-8-7-23-4-1-2-5-26(23)20-27/h1-2,4-5,7-16,20,30-32,42H,3,6,17-19,21-22H2,(H,41,44)(H4,38,39,40)/t30-,32-/m1/s1.

What are the key properties of N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 645.64 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).