4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

C33H41F2N3O6 — CID 54302786

IUPAC4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)C(C(=O)C(F)(F)CCCc1ccccc1)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NC(=O)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C33H41F2N3O6/c1-20(2)26(36-29(40)23-14-16-24(17-15-23)32(43)44)31(42)37-30(41)25-13-9-19-38(25)27(21(3)4)28(39)33(34,35)18-8-12-22-10-6-5-7-11-22/h5-7,10-11,14-17,20-21,25-27H,8-9,12-13,18-19H2,1-4H3,(H,36,40)(H,43,44)(H,37,41,42)/t25-,26-,27?/m0/s1
InChIKeySFKHMZIYBJHLDV-TXIPYEPDSA-N
MW613.70 g/mol
LogP4.50
Rot. Bonds14

About 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (PubChem CID 54302786) has the molecular formula C33H41F2N3O6 and a molecular weight of 613.70 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
PubChem CID54302786
Molecular FormulaC33H41F2N3O6
Molecular Weight613.70 g/mol
Exact Mass613.30
IUPAC Name4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)C(C(=O)C(F)(F)CCCc1ccccc1)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NC(=O)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C33H41F2N3O6/c1-20(2)26(36-29(40)23-14-16-24(17-15-23)32(43)44)31(42)37-30(41)25-13-9-19-38(25)27(21(3)4)28(39)33(34,35)18-8-12-22-10-6-5-7-11-22/h5-7,10-11,14-17,20-21,25-27H,8-9,12-13,18-19H2,1-4H3,(H,36,40)(H,43,44)(H,37,41,42)/t25-,26-,27?/m0/s1
InChIKeySFKHMZIYBJHLDV-TXIPYEPDSA-N
XLogP4.50
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (CID 54302786) is 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is CC(C)C(C(=O)C(F)(F)CCCc1ccccc1)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NC(=O)c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is SFKHMZIYBJHLDV-TXIPYEPDSA-N. The full InChI is InChI=1S/C33H41F2N3O6/c1-20(2)26(36-29(40)23-14-16-24(17-15-23)32(43)44)31(42)37-30(41)25-13-9-19-38(25)27(21(3)4)28(39)33(34,35)18-8-12-22-10-6-5-7-11-22/h5-7,10-11,14-17,20-21,25-27H,8-9,12-13,18-19H2,1-4H3,(H,36,40)(H,43,44)(H,37,41,42)/t25-,26-,27?/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 613.70 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 54302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).