(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide

C31H36N2O2S — CID 100581169

IUPAC(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H36N2O2S/c1-24-12-11-15-26(20-24)22-33(30(34)23-36-28-18-9-4-10-19-28)29(21-25-13-5-2-6-14-25)31(35)32-27-16-7-3-8-17-27/h2,4-6,9-15,18-20,27,29H,3,7-8,16-17,21-23H2,1H3,(H,32,35)/t29-/m0/s1
InChIKeyWFALHUDZLMIJAU-LJAQVGFWSA-N
MW500.71 g/mol
LogP6.18
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide (PubChem CID 100581169) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
PubChem CID100581169
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H36N2O2S/c1-24-12-11-15-26(20-24)22-33(30(34)23-36-28-18-9-4-10-19-28)29(21-25-13-5-2-6-14-25)31(35)32-27-16-7-3-8-17-27/h2,4-6,9-15,18-20,27,29H,3,7-8,16-17,21-23H2,1H3,(H,32,35)/t29-/m0/s1
InChIKeyWFALHUDZLMIJAU-LJAQVGFWSA-N
XLogP6.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
N-cyclopentyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133264327
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100543569
(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745912
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263660
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176250
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide (CID 100581169) is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CSc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The InChIKey is WFALHUDZLMIJAU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-24-12-11-15-26(20-24)22-33(30(34)23-36-28-18-9-4-10-19-28)29(21-25-13-5-2-6-14-25)31(35)32-27-16-7-3-8-17-27/h2,4-6,9-15,18-20,27,29H,3,7-8,16-17,21-23H2,1H3,(H,32,35)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide has a molecular weight of 500.71 g/mol, XLogP of 6.18, 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-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100581169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).