4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid

C30H37F2N3O3 — CID 166977556

About 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid

4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid (PubChem CID 166977556) has the molecular formula C30H37F2N3O3 and a molecular weight of 525.64 g/mol. Its IUPAC name is 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid
• PubChem CID: 166977556
• Molecular Formula: C30H37F2N3O3
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.28
• IUPAC Name: 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid
• SMILES: CNCCCN(C(=O)CCC(=O)O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H37F2N3O3/c1-30(2,3)29(35(16-8-15-33-4)27(36)13-14-28(37)38)26-17-22(24-18-23(31)11-12-25(24)32)20-34(26)19-21-9-6-5-7-10-21/h5-7,9-12,17-18,20,29,33H,8,13-16,19H2,1-4H3,(H,37,38)
• InChIKey: JBLAGWXIYZQUNP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid (CID 166977556) is 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid is CNCCCN(C(=O)CCC(=O)O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

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

The InChIKey is JBLAGWXIYZQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O3/c1-30(2,3)29(35(16-8-15-33-4)27(36)13-14-28(37)38)26-17-22(24-18-23(31)11-12-25(24)32)20-34(26)19-21-9-6-5-7-10-21/h5-7,9-12,17-18,20,29,33H,8,13-16,19H2,1-4H3,(H,37,38).

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

4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid has a molecular weight of 525.64 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166977556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).