(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H35FN2O2S — CID 100548638

IUPAC(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C27H35FN2O2S/c1-3-25(27(32)29-23-10-5-4-6-11-23)30(17-21-15-13-20(2)14-16-21)26(31)19-33-18-22-9-7-8-12-24(22)28/h7-9,12-16,23,25H,3-6,10-11,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyKLHFCBFHEQLZQI-VWLOTQADSA-N
MW470.65 g/mol
LogP5.62
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100548638) has the molecular formula C27H35FN2O2S and a molecular weight of 470.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100548638
Molecular FormulaC27H35FN2O2S
Molecular Weight470.65 g/mol
Exact Mass470.24
IUPAC Name(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C27H35FN2O2S/c1-3-25(27(32)29-23-10-5-4-6-11-23)30(17-21-15-13-20(2)14-16-21)26(31)19-33-18-22-9-7-8-12-24(22)28/h7-9,12-16,23,25H,3-6,10-11,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyKLHFCBFHEQLZQI-VWLOTQADSA-N
XLogP5.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100568776
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247479
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100555354
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100686482
N-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132622253
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 133175551
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100594402
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
2-[benzyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 132986143
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132615289

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100548638) is (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1F.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is KLHFCBFHEQLZQI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35FN2O2S/c1-3-25(27(32)29-23-10-5-4-6-11-23)30(17-21-15-13-20(2)14-16-21)26(31)19-33-18-22-9-7-8-12-24(22)28/h7-9,12-16,23,25H,3-6,10-11,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 470.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100548638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).