(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide

C26H34N2O3S — CID 100588455

IUPAC(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C26H34N2O3S/c1-3-24(26(30)27-21-12-6-4-7-13-21)28(18-20-11-10-14-22(17-20)31-2)25(29)19-32-23-15-8-5-9-16-23/h5,8-11,14-17,21,24H,3-4,6-7,12-13,18-19H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyNXPDESWIDPQANX-DEOSSOPVSA-N
MW454.64 g/mol
LogP5.04
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide (PubChem CID 100588455) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
PubChem CID100588455
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C26H34N2O3S/c1-3-24(26(30)27-21-12-6-4-7-13-21)28(18-20-11-10-14-22(17-20)31-2)25(29)19-32-23-15-8-5-9-16-23/h5,8-11,14-17,21,24H,3-4,6-7,12-13,18-19H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyNXPDESWIDPQANX-DEOSSOPVSA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylbutanamide
CID 100522229
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100543569
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100588573
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613131
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593638
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613364
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619748
(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593047
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132611759

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide (CID 100588455) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
The InChIKey is NXPDESWIDPQANX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-3-24(26(30)27-21-12-6-4-7-13-21)28(18-20-11-10-14-22(17-20)31-2)25(29)19-32-23-15-8-5-9-16-23/h5,8-11,14-17,21,24H,3-4,6-7,12-13,18-19H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide has a molecular weight of 454.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide is sourced from PubChem (CID 100588455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).