(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34ClFN2O2S — CID 100606628

IUPAC(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C31H34ClFN2O2S/c32-27-17-9-7-14-25(27)21-38-22-30(36)35(20-24-13-8-10-18-28(24)33)29(19-23-11-3-1-4-12-23)31(37)34-26-15-5-2-6-16-26/h1,3-4,7-14,17-18,26,29H,2,5-6,15-16,19-22H2,(H,34,37)/t29-/m1/s1
InChIKeyCRFODHWZVBYUDL-GDLZYMKVSA-N
MW553.14 g/mol
LogP6.80
Rot. Bonds11

About (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100606628) has the molecular formula C31H34ClFN2O2S and a molecular weight of 553.14 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100606628
Molecular FormulaC31H34ClFN2O2S
Molecular Weight553.14 g/mol
Exact Mass552.20
IUPAC Name(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C31H34ClFN2O2S/c32-27-17-9-7-14-25(27)21-38-22-30(36)35(20-24-13-8-10-18-28(24)33)29(19-23-11-3-1-4-12-23)31(37)34-26-15-5-2-6-16-26/h1,3-4,7-14,17-18,26,29H,2,5-6,15-16,19-22H2,(H,34,37)/t29-/m1/s1
InChIKeyCRFODHWZVBYUDL-GDLZYMKVSA-N
XLogP6.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.14
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513274
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100509074
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133254105
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509148
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633413
2-[(3-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177239
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100611248
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100555354

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100606628) is (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is CRFODHWZVBYUDL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34ClFN2O2S/c32-27-17-9-7-14-25(27)21-38-22-30(36)35(20-24-13-8-10-18-28(24)33)29(19-23-11-3-1-4-12-23)31(37)34-26-15-5-2-6-16-26/h1,3-4,7-14,17-18,26,29H,2,5-6,15-16,19-22H2,(H,34,37)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 553.14 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100606628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).