(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid

C29H28N4O7 — CID 10256855

About (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10256855) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
• PubChem CID: 10256855
• Molecular Formula: C29H28N4O7
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
• SMILES: Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C29H28N4O7/c1-18-7-12-22(33(39)40)16-23(18)27(35)30-21-10-8-19(9-11-21)15-24(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,16,24-25H,13-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t24-,25?/m0/s1
• InChIKey: JREFABWTIILFKQ-SKCDSABHSA-N
• XLogP: 3.46
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid (CID 10256855) is (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid is Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?

The InChIKey is JREFABWTIILFKQ-SKCDSABHSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-18-7-12-22(33(39)40)16-23(18)27(35)30-21-10-8-19(9-11-21)15-24(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,16,24-25H,13-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t24-,25?/m0/s1.

What are the key properties of (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid?

(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 544.56 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10256855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).