(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C30H32F3N3O4S — CID 125083927

IUPAC(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C30H32F3N3O4S/c1-41(39,40)36(25-15-16-26(32)27(33)18-25)20-29(37)35(19-22-11-13-23(31)14-12-22)28(17-21-7-3-2-4-8-21)30(38)34-24-9-5-6-10-24/h2-4,7-8,11-16,18,24,28H,5-6,9-10,17,19-20H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyCCLYIJSZAOKZDW-MUUNZHRXSA-N
MW587.66 g/mol
LogP4.57
Rot. Bonds11

About (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125083927) has the molecular formula C30H32F3N3O4S and a molecular weight of 587.66 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125083927
Molecular FormulaC30H32F3N3O4S
Molecular Weight587.66 g/mol
Exact Mass587.21
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C30H32F3N3O4S/c1-41(39,40)36(25-15-16-26(32)27(33)18-25)20-29(37)35(19-22-11-13-23(31)14-12-22)28(17-21-7-3-2-4-8-21)30(38)34-24-9-5-6-10-24/h2-4,7-8,11-16,18,24,28H,5-6,9-10,17,19-20H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyCCLYIJSZAOKZDW-MUUNZHRXSA-N
XLogP4.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176783
N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252343
2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249636
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092939
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100515370
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084135
(2S)-N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100618624
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100515395
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505875
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125100621

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125083927) is (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is CCLYIJSZAOKZDW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32F3N3O4S/c1-41(39,40)36(25-15-16-26(32)27(33)18-25)20-29(37)35(19-22-11-13-23(31)14-12-22)28(17-21-7-3-2-4-8-21)30(38)34-24-9-5-6-10-24/h2-4,7-8,11-16,18,24,28H,5-6,9-10,17,19-20H2,1H3,(H,34,38)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 587.66 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125083927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).