(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid

C33H34F3N3O5 — CID 10952474

About (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid

(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid (PubChem CID 10952474) has the molecular formula C33H34F3N3O5 and a molecular weight of 609.65 g/mol. Its IUPAC name is (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid
• PubChem CID: 10952474
• Molecular Formula: C33H34F3N3O5
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.25
• IUPAC Name: (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid
• SMILES: CCOC(=O)C[C@@H]([C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C33H34F3N3O5/c1-2-44-28(40)20-25(33(34,35)36)30(32(42)43)38-29(23-14-7-4-8-15-23)24-16-9-10-17-26(24)37-31(41)27-18-11-19-39(27)21-22-12-5-3-6-13-22/h3-10,12-17,25,27,30H,2,11,18-21H2,1H3,(H,37,41)(H,42,43)/b38-29+/t25-,27-,30-/m0/s1
• InChIKey: BENOECNGRSTXCN-FHQNLKQWSA-N
• XLogP: 5.71
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid?

The IUPAC name of (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid (CID 10952474) is (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid?

The canonical SMILES for (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid is CCOC(=O)C[C@@H]([C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O)C(F)(F)F.

What is the InChIKey of (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid?

The InChIKey is BENOECNGRSTXCN-FHQNLKQWSA-N. The full InChI is InChI=1S/C33H34F3N3O5/c1-2-44-28(40)20-25(33(34,35)36)30(32(42)43)38-29(23-14-7-4-8-15-23)24-16-9-10-17-26(24)37-31(41)27-18-11-19-39(27)21-22-12-5-3-6-13-22/h3-10,12-17,25,27,30H,2,11,18-21H2,1H3,(H,37,41)(H,42,43)/b38-29+/t25-,27-,30-/m0/s1.

What are the key properties of (2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid?

(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid has a molecular weight of 609.65 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 10952474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).