(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid

C35H35N3O3 — CID 101111237

About (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid

(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 101111237) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid
• PubChem CID: 101111237
• Molecular Formula: C35H35N3O3
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid
• SMILES: Cc1ccccc1C[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C35H35N3O3/c1-25-13-8-9-18-28(25)23-31(35(40)41)36-33(27-16-6-3-7-17-27)29-19-10-11-20-30(29)37-34(39)32-21-12-22-38(32)24-26-14-4-2-5-15-26/h2-11,13-20,31-32H,12,21-24H2,1H3,(H,37,39)(H,40,41)/b36-33+/t31-,32+/m1/s1
• InChIKey: OQNXLYLXAHLTNZ-WPBHBNPVSA-N
• XLogP: 6.13
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid?

The IUPAC name of (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid (CID 101111237) is (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid?

The InChIKey is OQNXLYLXAHLTNZ-WPBHBNPVSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-25-13-8-9-18-28(25)23-31(35(40)41)36-33(27-16-6-3-7-17-27)29-19-10-11-20-30(29)37-34(39)32-21-12-22-38(32)24-26-14-4-2-5-15-26/h2-11,13-20,31-32H,12,21-24H2,1H3,(H,37,39)(H,40,41)/b36-33+/t31-,32+/m1/s1.

What are the key properties of (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid?

(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 545.68 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 101111237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).