(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide

C23H29ClN2O2S — CID 100563936

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-4-14-25-23(28)21(5-2)26(15-18-8-6-7-9-20(18)24)22(27)16-29-19-12-10-17(3)11-13-19/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m1/s1
InChIKeyVDJTXONZFJVPFR-OAQYLSRUSA-N
MW433.02 g/mol
LogP5.07
Rot. Bonds10

About (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide (PubChem CID 100563936) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
PubChem CID100563936
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-4-14-25-23(28)21(5-2)26(15-18-8-6-7-9-20(18)24)22(27)16-29-19-12-10-17(3)11-13-19/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m1/s1
InChIKeyVDJTXONZFJVPFR-OAQYLSRUSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
CID 100563913
(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100543431
(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide
CID 132662494
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583758
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596535
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100568172
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100570597
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100550406
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide (CID 100563936) is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
The InChIKey is VDJTXONZFJVPFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-4-14-25-23(28)21(5-2)26(15-18-8-6-7-9-20(18)24)22(27)16-29-19-12-10-17(3)11-13-19/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide has a molecular weight of 433.02 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100563936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).