(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane

C35H44N6O3 — CID 159737472

About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane (PubChem CID 159737472) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane.

Molecular Properties

• Compound Name: (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane
• PubChem CID: 159737472
• Molecular Formula: C35H44N6O3
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.35
• IUPAC Name: (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane
• SMILES: C.CN(C)C(=O)C(c1ccc(-c2ccccc2)cc1)n1cnc(NC(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)c1
• InChI: InChI=1S/C34H40N6O3.CH4/c1-34(2,35)33(43)37-28(17-11-14-24-12-7-5-8-13-24)31(41)38-29-22-40(23-36-29)30(32(42)39(3)4)27-20-18-26(19-21-27)25-15-9-6-10-16-25;/h5-10,12-13,15-16,18-23,28,30H,11,14,17,35H2,1-4H3,(H,37,43)(H,38,41);1H4/t28-,30?;/m1./s1
• InChIKey: NCADHHAVCQNCMS-XOZVNLQDSA-N
• XLogP: 5.05
• TPSA: 122.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane?

The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane (CID 159737472) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane.

What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane?

The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane is C.CN(C)C(=O)C(c1ccc(-c2ccccc2)cc1)n1cnc(NC(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)c1.

What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane?

The InChIKey is NCADHHAVCQNCMS-XOZVNLQDSA-N. The full InChI is InChI=1S/C34H40N6O3.CH4/c1-34(2,35)33(43)37-28(17-11-14-24-12-7-5-8-13-24)31(41)38-29-22-40(23-36-29)30(32(42)39(3)4)27-20-18-26(19-21-27)25-15-9-6-10-16-25;/h5-10,12-13,15-16,18-23,28,30H,11,14,17,35H2,1-4H3,(H,37,43)(H,38,41);1H4/t28-,30?;/m1./s1.

What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane?

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane has a molecular weight of 596.78 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane is sourced from PubChem (CID 159737472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).