(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide

C25H32N2O2S — CID 100522229

IUPAC(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccccc1
InChIInChI=1S/C25H32N2O2S/c1-2-23(25(29)26-21-14-8-4-9-15-21)27(18-20-12-6-3-7-13-20)24(28)19-30-22-16-10-5-11-17-22/h3,5-7,10-13,16-17,21,23H,2,4,8-9,14-15,18-19H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyGQWKXHNXPXFORM-QHCPKHFHSA-N
MW424.61 g/mol
LogP5.03
Rot. Bonds9

About (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide (PubChem CID 100522229) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
PubChem CID100522229
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccccc1
InChIInChI=1S/C25H32N2O2S/c1-2-23(25(29)26-21-14-8-4-9-15-21)27(18-20-12-6-3-7-13-20)24(28)19-30-22-16-10-5-11-17-22/h3,5-7,10-13,16-17,21,23H,2,4,8-9,14-15,18-19H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyGQWKXHNXPXFORM-QHCPKHFHSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 132618483
(2S)-2-[benzyl(3,3-diphenylpropanoyl)amino]-N-cyclohexylbutanamide
CID 100527162
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
(2S)-2-[benzyl(butanoyl)amino]-N-cyclohexylbutanamide
CID 100528481
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
CID 100727213
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide (CID 100522229) is (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide?
The InChIKey is GQWKXHNXPXFORM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-2-23(25(29)26-21-14-8-4-9-15-21)27(18-20-12-6-3-7-13-20)24(28)19-30-22-16-10-5-11-17-22/h3,5-7,10-13,16-17,21,23H,2,4,8-9,14-15,18-19H2,1H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide has a molecular weight of 424.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100522229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).