(2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid

C36H37N3O4 — CID 58427246

About (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid

(2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 58427246) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid
• PubChem CID: 58427246
• Molecular Formula: C36H37N3O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.28
• IUPAC Name: (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid
• SMILES: COc1ccc(C[C@](C)(/N=C(\c2ccccc2)c2ccccc2NC(=O)C2CCCN2Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C36H37N3O4/c1-36(35(41)42,24-26-19-21-29(43-2)22-20-26)38-33(28-14-7-4-8-15-28)30-16-9-10-17-31(30)37-34(40)32-18-11-23-39(32)25-27-12-5-3-6-13-27/h3-10,12-17,19-22,32H,11,18,23-25H2,1-2H3,(H,37,40)(H,41,42)/b38-33+/t32?,36-/m0/s1
• InChIKey: ZXSVZDVUQZLBTA-KPODKSFESA-N
• XLogP: 6.22
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
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 (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid (CID 58427246) is (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid is COc1ccc(C[C@](C)(/N=C(\c2ccccc2)c2ccccc2NC(=O)C2CCCN2Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid?

The InChIKey is ZXSVZDVUQZLBTA-KPODKSFESA-N. The full InChI is InChI=1S/C36H37N3O4/c1-36(35(41)42,24-26-19-21-29(43-2)22-20-26)38-33(28-14-7-4-8-15-28)30-16-9-10-17-31(30)37-34(40)32-18-11-23-39(32)25-27-12-5-3-6-13-27/h3-10,12-17,19-22,32H,11,18,23-25H2,1-2H3,(H,37,40)(H,41,42)/b38-33+/t32?,36-/m0/s1.

What are the key properties of (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid?

(2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 575.71 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 58427246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).