N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C37H46N6O2 — CID 163939398

About N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 163939398) has the molecular formula C37H46N6O2 and a molecular weight of 606.82 g/mol. Its IUPAC name is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 163939398
• Molecular Formula: C37H46N6O2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.37
• IUPAC Name: N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CC1CC=CC=C1C(C)(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)c1ccccc1
• InChI: InChI=1S/C37H46N6O2/c1-26-11-6-9-16-32(26)37(2,30-14-4-3-5-15-30)25-43-22-20-31(42-33(35(43)45)17-10-21-40-36(38)39)24-41-34(44)29-19-18-27-12-7-8-13-28(27)23-29/h3-9,12-16,18-19,23,26,31,33,42H,10-11,17,20-22,24-25H2,1-2H3,(H,41,44)(H4,38,39,40)/t26?,31-,33-,37?/m0/s1
• InChIKey: RPROQLMZQWJEHR-GGZYONIFSA-N
• XLogP: 4.66
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	4.66
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-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 163939398) is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC1CC=CC=C1C(C)(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)c1ccccc1.

What is the InChIKey of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is RPROQLMZQWJEHR-GGZYONIFSA-N. The full InChI is InChI=1S/C37H46N6O2/c1-26-11-6-9-16-32(26)37(2,30-14-4-3-5-15-30)25-43-22-20-31(42-33(35(43)45)17-10-21-40-36(38)39)24-41-34(44)29-19-18-27-12-7-8-13-28(27)23-29/h3-9,12-16,18-19,23,26,31,33,42H,10-11,17,20-22,24-25H2,1-2H3,(H,41,44)(H4,38,39,40)/t26?,31-,33-,37?/m0/s1.

What are the key properties of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 606.82 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-[2-(6-methylcyclohexa-1,3-dien-1-yl)-2-phenylpropyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 163939398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).