4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

C34H44F2N3O6+ — CID 57147793

IUPAC4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)O)cc2)C(C)C)CCC[C@H]1C)C(=O)C(F)(F)CCCc1ccccc1
InChIInChI=1S/C34H43F2N3O6/c1-21(2)27(29(40)34(35,36)19-9-14-24-12-7-6-8-13-24)38-33(45)39(20-10-11-23(39)5)31(42)28(22(3)4)37-30(41)25-15-17-26(18-16-25)32(43)44/h6-8,12-13,15-18,21-23,27-28H,9-11,14,19-20H2,1-5H3,(H2-,37,38,41,43,44,45)/p+1/t23-,27?,28+,39?/m1/s1
InChIKeyDTSFOHQTKXWUQG-GQPPINHBSA-O
MW628.74 g/mol
LogP5.63
Rot. Bonds13

About 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (PubChem CID 57147793) has the molecular formula C34H44F2N3O6+ and a molecular weight of 628.74 g/mol. Its IUPAC name is 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
PubChem CID57147793
Molecular FormulaC34H44F2N3O6+
Molecular Weight628.74 g/mol
Exact Mass628.32
IUPAC Name4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)O)cc2)C(C)C)CCC[C@H]1C)C(=O)C(F)(F)CCCc1ccccc1
InChIInChI=1S/C34H43F2N3O6/c1-21(2)27(29(40)34(35,36)19-9-14-24-12-7-6-8-13-24)38-33(45)39(20-10-11-23(39)5)31(42)28(22(3)4)37-30(41)25-15-17-26(18-16-25)32(43)44/h6-8,12-13,15-18,21-23,27-28H,9-11,14,19-20H2,1-5H3,(H2-,37,38,41,43,44,45)/p+1/t23-,27?,28+,39?/m1/s1
InChIKeyDTSFOHQTKXWUQG-GQPPINHBSA-O
XLogP5.63
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (CID 57147793) is 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is CC(C)C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)O)cc2)C(C)C)CCC[C@H]1C)C(=O)C(F)(F)CCCc1ccccc1.
What is the InChIKey of 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is DTSFOHQTKXWUQG-GQPPINHBSA-O. The full InChI is InChI=1S/C34H43F2N3O6/c1-21(2)27(29(40)34(35,36)19-9-14-24-12-7-6-8-13-24)38-33(45)39(20-10-11-23(39)5)31(42)28(22(3)4)37-30(41)25-15-17-26(18-16-25)32(43)44/h6-8,12-13,15-18,21-23,27-28H,9-11,14,19-20H2,1-5H3,(H2-,37,38,41,43,44,45)/p+1/t23-,27?,28+,39?/m1/s1.
What are the key properties of 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 628.74 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[(2R)-1-[(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)carbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 57147793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).