(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid

C₃₀H₃₄N₂O₄ — CID 69484811

About (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid

(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid (PubChem CID 69484811) has the molecular formula C₃₀H₃₄N₂O₄ and a molecular weight of 486.61 g/mol. Its IUPAC name is (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
• PubChem CID: 69484811
• Molecular Formula: C₃₀H₃₄N₂O₄
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
• SMILES: CC(C)C[C@H](CC(=O)O)C(=O)N(C)C(C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H34N2O4/c1-21(2)18-26(19-27(33)34)30(36)32(3)28(29(35)31-20-22-10-6-4-7-11-22)25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21,26,28H,18-20H2,1-3H3,(H,31,35)(H,33,34)/t26-,28?/m1/s1
• InChIKey: FMHYKJHREBDHKH-HSLSYKTRSA-N
• XLogP: 5.31
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?

The IUPAC name of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid (CID 69484811) is (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid.

What is the SMILES notation for (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?

The canonical SMILES for (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid is CC(C)C[C@H](CC(=O)O)C(=O)N(C)C(C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?

The InChIKey is FMHYKJHREBDHKH-HSLSYKTRSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-21(2)18-26(19-27(33)34)30(36)32(3)28(29(35)31-20-22-10-6-4-7-11-22)25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21,26,28H,18-20H2,1-3H3,(H,31,35)(H,33,34)/t26-,28?/m1/s1.

What are the key properties of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?

(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid has a molecular weight of 486.61 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 69484811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69484811 — identifiers, structure, computed properties (public domain)

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