(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide

C25H31ClN2O2S — CID 100548853

IUPAC(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H31ClN2O2S/c1-19(25(30)27-22-11-4-2-5-12-22)28(18-20-9-8-10-21(26)17-20)24(29)15-16-31-23-13-6-3-7-14-23/h3,6-10,13-14,17,19,22H,2,4-5,11-12,15-16,18H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyNOVXPVKBDORNAL-IBGZPJMESA-N
MW459.06 g/mol
LogP5.69
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide (PubChem CID 100548853) has the molecular formula C25H31ClN2O2S and a molecular weight of 459.06 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
PubChem CID100548853
Molecular FormulaC25H31ClN2O2S
Molecular Weight459.06 g/mol
Exact Mass458.18
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H31ClN2O2S/c1-19(25(30)27-22-11-4-2-5-12-22)28(18-20-9-8-10-21(26)17-20)24(29)15-16-31-23-13-6-3-7-14-23/h3,6-10,13-14,17,19,22H,2,4-5,11-12,15-16,18H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyNOVXPVKBDORNAL-IBGZPJMESA-N
XLogP5.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 133196589
2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-cyclohexylpropanamide
CID 132618490
2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132947683
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100551970
(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100565947
N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100564992
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133174632
2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 133193986
N-cyclohexyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 133174656
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide (CID 100548853) is (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
The InChIKey is NOVXPVKBDORNAL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31ClN2O2S/c1-19(25(30)27-22-11-4-2-5-12-22)28(18-20-9-8-10-21(26)17-20)24(29)15-16-31-23-13-6-3-7-14-23/h3,6-10,13-14,17,19,22H,2,4-5,11-12,15-16,18H2,1H3,(H,27,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide has a molecular weight of 459.06 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100548853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).