(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C28H37ClN2O3S — CID 100600689

IUPAC(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN2O3S/c1-3-26(28(33)30-23-8-5-4-6-9-23)31(20-21-11-15-24(34-2)16-12-21)27(32)10-7-19-35-25-17-13-22(29)14-18-25/h11-18,23,26H,3-10,19-20H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyOUXOGUDSGOJCTF-AREMUKBSSA-N
MW517.14 g/mol
LogP6.48
Rot. Bonds12

About (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100600689) has the molecular formula C28H37ClN2O3S and a molecular weight of 517.14 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100600689
Molecular FormulaC28H37ClN2O3S
Molecular Weight517.14 g/mol
Exact Mass516.22
IUPAC Name(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN2O3S/c1-3-26(28(33)30-23-8-5-4-6-9-23)31(20-21-11-15-24(34-2)16-12-21)27(32)10-7-19-35-25-17-13-22(29)14-18-25/h11-18,23,26H,3-10,19-20H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyOUXOGUDSGOJCTF-AREMUKBSSA-N
XLogP6.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.14
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593638
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132617662
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619748
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100594617
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132674681
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100542813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100600689) is (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is OUXOGUDSGOJCTF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H37ClN2O3S/c1-3-26(28(33)30-23-8-5-4-6-9-23)31(20-21-11-15-24(34-2)16-12-21)27(32)10-7-19-35-25-17-13-22(29)14-18-25/h11-18,23,26H,3-10,19-20H2,1-2H3,(H,30,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 517.14 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100600689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).