(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide

C37H47F2N5O6 — CID 158068453

About (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide

(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide (PubChem CID 158068453) has the molecular formula C37H47F2N5O6 and a molecular weight of 695.81 g/mol. Its IUPAC name is (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide
• PubChem CID: 158068453
• Molecular Formula: C37H47F2N5O6
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.35
• IUPAC Name: (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide
• SMILES: CC(=O)CCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C37H47F2N5O6/c1-24(46)10-8-13-33(48)42-30(20-32(40)47)36(50)41-16-9-17-44(34(49)23-45)35(37(2,3)4)31-18-26(28-19-27(38)14-15-29(28)39)22-43(31)21-25-11-6-5-7-12-25/h5-7,11-12,14-15,18-19,22,30,35,45H,8-10,13,16-17,20-21,23H2,1-4H3,(H2,40,47)(H,41,50)(H,42,48)/t30-,35-/m0/s1
• InChIKey: MPIMLDXXVDRHCO-QGRQJHSQSA-N
• XLogP: 4.02
• TPSA: 163.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide?

The IUPAC name of (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide (CID 158068453) is (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide.

What is the SMILES notation for (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide?

The canonical SMILES for (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide is CC(=O)CCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide?

The InChIKey is MPIMLDXXVDRHCO-QGRQJHSQSA-N. The full InChI is InChI=1S/C37H47F2N5O6/c1-24(46)10-8-13-33(48)42-30(20-32(40)47)36(50)41-16-9-17-44(34(49)23-45)35(37(2,3)4)31-18-26(28-19-27(38)14-15-29(28)39)22-43(31)21-25-11-6-5-7-12-25/h5-7,11-12,14-15,18-19,22,30,35,45H,8-10,13,16-17,20-21,23H2,1-4H3,(H2,40,47)(H,41,50)(H,42,48)/t30-,35-/m0/s1.

What are the key properties of (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide?

(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide has a molecular weight of 695.81 g/mol, XLogP of 4.02, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide is sourced from PubChem (CID 158068453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).