(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid

C29H29F4NO4S2 — CID 168751813

IUPAC(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(SC1CCCC1)[C@H](NC(=O)c1ccc2cc(F)ccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C29H29F4NO4S2/c1-28(2,39-20-5-3-4-6-20)25(27(36)37)34-26(35)23-13-9-18-15-19(30)10-14-22(18)24(23)38-16-17-7-11-21(12-8-17)40-29(31,32)33/h7-15,20,25H,3-6,16H2,1-2H3,(H,34,35)(H,36,37)/t25-/m1/s1
InChIKeyRMXSTPBFCZYALF-RUZDIDTESA-N
MW595.68 g/mol
LogP7.81
Rot. Bonds10

About (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid

(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 168751813) has the molecular formula C29H29F4NO4S2 and a molecular weight of 595.68 g/mol. Its IUPAC name is (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID168751813
Molecular FormulaC29H29F4NO4S2
Molecular Weight595.68 g/mol
Exact Mass595.15
IUPAC Name(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(SC1CCCC1)[C@H](NC(=O)c1ccc2cc(F)ccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C29H29F4NO4S2/c1-28(2,39-20-5-3-4-6-20)25(27(36)37)34-26(35)23-13-9-18-15-19(30)10-14-22(18)24(23)38-16-17-7-11-21(12-8-17)40-29(31,32)33/h7-15,20,25H,3-6,16H2,1-2H3,(H,34,35)(H,36,37)/t25-/m1/s1
InChIKeyRMXSTPBFCZYALF-RUZDIDTESA-N
XLogP7.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid 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

4-[[4-Fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]oxane-4-carboxylic acid
CID 57831224
CID 129318514
CID 129318514
2-[[4-Fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11539989
2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic Acid
CID 11546758
1-[[1-[[4-(Trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 11561592
2-Methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 11583770
2-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic Acid
CID 11590067
2-[[1-[[2,4-Bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11591402
2-[[4-Fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
CID 11634385
2-Methyl-2-[[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11662655
2,3-Dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 23132795
2-Methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132813

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid (CID 168751813) is (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)(SC1CCCC1)[C@H](NC(=O)c1ccc2cc(F)ccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RMXSTPBFCZYALF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29F4NO4S2/c1-28(2,39-20-5-3-4-6-20)25(27(36)37)34-26(35)23-13-9-18-15-19(30)10-14-22(18)24(23)38-16-17-7-11-21(12-8-17)40-29(31,32)33/h7-15,20,25H,3-6,16H2,1-2H3,(H,34,35)(H,36,37)/t25-/m1/s1.
What are the key properties of (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 595.68 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 168751813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).