(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid

C35H32F3N3O4 — CID 10394714

About (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid

(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 10394714) has the molecular formula C35H32F3N3O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 10394714
• Molecular Formula: C35H32F3N3O4
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.23
• IUPAC Name: (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
• SMILES: O=C(O)[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H32F3N3O4/c36-35(37,38)27-18-9-7-16-25(27)32(42)31(34(44)45)40-30(24-14-5-2-6-15-24)26-17-8-10-19-28(26)39-33(43)29-20-11-21-41(29)22-23-12-3-1-4-13-23/h1-10,12-19,29,31-32,42H,11,20-22H2,(H,39,43)(H,44,45)/b40-30+/t29-,31-,32-/m0/s1
• InChIKey: SYRBGIGTOYXEHF-IOUXHLJTSA-N
• XLogP: 6.33
• TPSA: 102.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 10394714) is (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid.

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

The canonical SMILES for (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccccc1C(F)(F)F.

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

The InChIKey is SYRBGIGTOYXEHF-IOUXHLJTSA-N. The full InChI is InChI=1S/C35H32F3N3O4/c36-35(37,38)27-18-9-7-16-25(27)32(42)31(34(44)45)40-30(24-14-5-2-6-15-24)26-17-8-10-19-28(26)39-33(43)29-20-11-21-41(29)22-23-12-3-1-4-13-23/h1-10,12-19,29,31-32,42H,11,20-22H2,(H,39,43)(H,44,45)/b40-30+/t29-,31-,32-/m0/s1.

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

(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 615.65 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 10394714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).