(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid

C33H35F2N3O3 — CID 151233215

About (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid

(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid (PubChem CID 151233215) has the molecular formula C33H35F2N3O3 and a molecular weight of 559.66 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid
• PubChem CID: 151233215
• Molecular Formula: C33H35F2N3O3
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.26
• IUPAC Name: (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid
• SMILES: O=C(O)[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C33H35F2N3O3/c34-33(35)19-17-25(18-20-33)30(32(40)41)37-29(24-12-5-2-6-13-24)26-14-7-8-15-27(26)36-31(39)28-16-9-21-38(28)22-23-10-3-1-4-11-23/h1-8,10-15,25,28,30H,9,16-22H2,(H,36,39)(H,40,41)/b37-29+/t28-,30-/m0/s1
• InChIKey: UKRBUWOOTREYKJ-LPNNWQDXSA-N
• XLogP: 6.41
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.41
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 (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid?

The IUPAC name of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid (CID 151233215) is (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid.

What is the SMILES notation for (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid?

The canonical SMILES for (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid is O=C(O)[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1)C1CCC(F)(F)CC1.

What is the InChIKey of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid?

The InChIKey is UKRBUWOOTREYKJ-LPNNWQDXSA-N. The full InChI is InChI=1S/C33H35F2N3O3/c34-33(35)19-17-25(18-20-33)30(32(40)41)37-29(24-12-5-2-6-13-24)26-14-7-8-15-27(26)36-31(39)28-16-9-21-38(28)22-23-10-3-1-4-11-23/h1-8,10-15,25,28,30H,9,16-22H2,(H,36,39)(H,40,41)/b37-29+/t28-,30-/m0/s1.

What are the key properties of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid?

(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid has a molecular weight of 559.66 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetic acid is sourced from PubChem (CID 151233215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).