(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

C28H38N2O3S — CID 100594617

IUPAC(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C28H38N2O3S/c1-4-26(28(32)29-23-8-6-5-7-9-23)30(20-22-12-14-24(33-3)15-13-22)27(31)18-19-34-25-16-10-21(2)11-17-25/h10-17,23,26H,4-9,18-20H2,1-3H3,(H,29,32)/t26-/m0/s1
InChIKeyIWHCISWSOYFAAQ-SANMLTNESA-N
MW482.69 g/mol
LogP5.74
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (PubChem CID 100594617) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
PubChem CID100594617
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC Name(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C28H38N2O3S/c1-4-26(28(32)29-23-8-6-5-7-9-23)30(20-22-12-14-24(33-3)15-13-22)27(31)18-19-34-25-16-10-21(2)11-17-25/h10-17,23,26H,4-9,18-20H2,1-3H3,(H,29,32)/t26-/m0/s1
InChIKeyIWHCISWSOYFAAQ-SANMLTNESA-N
XLogP5.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100542813
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100600689
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132615289

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (CID 100594617) is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The InChIKey is IWHCISWSOYFAAQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-4-26(28(32)29-23-8-6-5-7-9-23)30(20-22-12-14-24(33-3)15-13-22)27(31)18-19-34-25-16-10-21(2)11-17-25/h10-17,23,26H,4-9,18-20H2,1-3H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide has a molecular weight of 482.69 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is sourced from PubChem (CID 100594617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).