benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate

C40H39N5O4 — CID 174431734

About benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate

benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate (PubChem CID 174431734) has the molecular formula C40H39N5O4 and a molecular weight of 653.78 g/mol. Its IUPAC name is benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate
• PubChem CID: 174431734
• Molecular Formula: C40H39N5O4
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.30
• IUPAC Name: benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate
• SMILES: O=C(NC(Cc1cnc[nH]1)C(=O)/N=C(/Cc1ccc(-c2ccccc2)cc1)C(=O)NCC1(c2ccccc2)CCC1)OCc1ccccc1
• InChI: InChI=1S/C40H39N5O4/c46-37(42-27-40(21-10-22-40)33-15-8-3-9-16-33)35(23-29-17-19-32(20-18-29)31-13-6-2-7-14-31)44-38(47)36(24-34-25-41-28-43-34)45-39(48)49-26-30-11-4-1-5-12-30/h1-9,11-20,25,28,36H,10,21-24,26-27H2,(H,41,43)(H,42,46)(H,45,48)/b44-35-
• InChIKey: KEIQVFFNBYGCGS-QJOMKUNGSA-N
• XLogP: 6.36
• TPSA: 125.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate (CID 174431734) is benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate is O=C(NC(Cc1cnc[nH]1)C(=O)/N=C(/Cc1ccc(-c2ccccc2)cc1)C(=O)NCC1(c2ccccc2)CCC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate?

The InChIKey is KEIQVFFNBYGCGS-QJOMKUNGSA-N. The full InChI is InChI=1S/C40H39N5O4/c46-37(42-27-40(21-10-22-40)33-15-8-3-9-16-33)35(23-29-17-19-32(20-18-29)31-13-6-2-7-14-31)44-38(47)36(24-34-25-41-28-43-34)45-39(48)49-26-30-11-4-1-5-12-30/h1-9,11-20,25,28,36H,10,21-24,26-27H2,(H,41,43)(H,42,46)(H,45,48)/b44-35-.

What are the key properties of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate?

benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate has a molecular weight of 653.78 g/mol, XLogP of 6.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-(4-phenylphenyl)propan-2-ylidene]amino]propan-2-yl]carbamate is sourced from PubChem (CID 174431734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).