(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide

C34H44F2N4O4 — CID 159908565

About (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide (PubChem CID 159908565) has the molecular formula C34H44F2N4O4 and a molecular weight of 610.75 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide
• PubChem CID: 159908565
• Molecular Formula: C34H44F2N4O4
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.33
• IUPAC Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide
• SMILES: CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H44F2N4O4/c1-5-26(42)12-9-16-38-33(44)29(37)15-17-40(31(43)22-41)32(34(2,3)4)30-18-24(27-19-25(35)13-14-28(27)36)21-39(30)20-23-10-7-6-8-11-23/h6-8,10-11,13-14,18-19,21,29,32,41H,5,9,12,15-17,20,22,37H2,1-4H3,(H,38,44)/t29-,32-/m0/s1
• InChIKey: PYBRRYWAWVJQPF-NYDCQLBNSA-N
• XLogP: 4.98
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide?

The IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide (CID 159908565) is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide.

What is the SMILES notation for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide?

The canonical SMILES for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide is CCC(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide?

The InChIKey is PYBRRYWAWVJQPF-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H44F2N4O4/c1-5-26(42)12-9-16-38-33(44)29(37)15-17-40(31(43)22-41)32(34(2,3)4)30-18-24(27-19-25(35)13-14-28(27)36)21-39(30)20-23-10-7-6-8-11-23/h6-8,10-11,13-14,18-19,21,29,32,41H,5,9,12,15-17,20,22,37H2,1-4H3,(H,38,44)/t29-,32-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide?

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide has a molecular weight of 610.75 g/mol, XLogP of 4.98, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide is sourced from PubChem (CID 159908565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).