3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide

C32H38ClIN6O2 — CID 89410718

About 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide

3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide (PubChem CID 89410718) has the molecular formula C32H38ClIN6O2 and a molecular weight of 701.05 g/mol. Its IUPAC name is 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide
• PubChem CID: 89410718
• Molecular Formula: C32H38ClIN6O2
• Molecular Weight: 701.05 g/mol
• Exact Mass: 700.18
• IUPAC Name: 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide
• SMILES: NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2cc(Cl)cc(CI)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C32H38ClIN6O2/c33-26-17-22(19-34)16-25(18-26)30(41)38-20-27-13-15-40(31(42)29(39-27)12-7-14-37-32(35)36)21-28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,16-18,27-29,39H,7,12-15,19-21H2,(H,38,41)(H4,35,36,37)/t27-,29-/m0/s1
• InChIKey: JVRGBEWNJNCZTH-YTMVLYRLSA-N
• XLogP: 4.45
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.05
LogP ≤ 5	4.45
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide?

The IUPAC name of 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide (CID 89410718) is 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide.

What is the SMILES notation for 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide?

The canonical SMILES for 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2cc(Cl)cc(CI)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide?

The InChIKey is JVRGBEWNJNCZTH-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H38ClIN6O2/c33-26-17-22(19-34)16-25(18-26)30(41)38-20-27-13-15-40(31(42)29(39-27)12-7-14-37-32(35)36)21-28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,16-18,27-29,39H,7,12-15,19-21H2,(H,38,41)(H4,35,36,37)/t27-,29-/m0/s1.

What are the key properties of 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide?

3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide has a molecular weight of 701.05 g/mol, XLogP of 4.45, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-(iodomethyl)benzamide is sourced from PubChem (CID 89410718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).