4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane

C39H57F2N5O4 — CID 145101185

About 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane

4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane (PubChem CID 145101185) has the molecular formula C39H57F2N5O4 and a molecular weight of 697.91 g/mol. Its IUPAC name is 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane.

Molecular Properties

• Compound Name: 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane
• PubChem CID: 145101185
• Molecular Formula: C39H57F2N5O4
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.44
• IUPAC Name: 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane
• SMILES: C1CCCC1.CCCCNC=O.CNC(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O
• InChI: InChI=1S/C29H36F2N4O3.C5H11NO.C5H10/c1-29(2,3)27(35(26(37)18-36)13-12-24(33-4)28(32)38)25-14-20(22-15-21(30)10-11-23(22)31)17-34(25)16-19-8-6-5-7-9-19;1-2-3-4-6-5-7;1-2-4-5-3-1/h5-11,14-15,17,24,27,33,36H,12-13,16,18H2,1-4H3,(H2,32,38);5H,2-4H2,1H3,(H,6,7);1-5H2
• InChIKey: STDYSMWAXOKLKF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 129.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane?

The IUPAC name of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane (CID 145101185) is 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane.

What is the SMILES notation for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane?

The canonical SMILES for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane is C1CCCC1.CCCCNC=O.CNC(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O.

What is the InChIKey of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane?

The InChIKey is STDYSMWAXOKLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O3.C5H11NO.C5H10/c1-29(2,3)27(35(26(37)18-36)13-12-24(33-4)28(32)38)25-14-20(22-15-21(30)10-11-23(22)31)17-34(25)16-19-8-6-5-7-9-19;1-2-3-4-6-5-7;1-2-4-5-3-1/h5-11,14-15,17,24,27,33,36H,12-13,16,18H2,1-4H3,(H2,32,38);5H,2-4H2,1H3,(H,6,7);1-5H2.

What are the key properties of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane?

4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane has a molecular weight of 697.91 g/mol, XLogP of 6.34, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(methylamino)butanamide;N-butylformamide;cyclopentane is sourced from PubChem (CID 145101185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).