4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid

C35H43F2N3O6 — CID 158312346

About 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid

4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 158312346) has the molecular formula C35H43F2N3O6 and a molecular weight of 639.74 g/mol. Its IUPAC name is 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid
• PubChem CID: 158312346
• Molecular Formula: C35H43F2N3O6
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.31
• IUPAC Name: 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid
• SMILES: CC(CC(=O)O)C(=O)NCC(=O)CCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H43F2N3O6/c1-23(16-32(44)45)34(46)38-19-27(42)12-8-9-15-40(31(43)22-41)33(35(2,3)4)30-17-25(28-18-26(36)13-14-29(28)37)21-39(30)20-24-10-6-5-7-11-24/h5-7,10-11,13-14,17-18,21,23,33,41H,8-9,12,15-16,19-20,22H2,1-4H3,(H,38,46)(H,44,45)
• InChIKey: BTCSQZNZNRBIBF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	5.36
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 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid (CID 158312346) is 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)NCC(=O)CCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is BTCSQZNZNRBIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2N3O6/c1-23(16-32(44)45)34(46)38-19-27(42)12-8-9-15-40(31(43)22-41)33(35(2,3)4)30-17-25(28-18-26(36)13-14-29(28)37)21-39(30)20-24-10-6-5-7-11-24/h5-7,10-11,13-14,17-18,21,23,33,41H,8-9,12,15-16,19-20,22H2,1-4H3,(H,38,46)(H,44,45).

What are the key properties of 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid?

4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 639.74 g/mol, XLogP of 5.36, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-oxohexyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158312346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).