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

C24H32N2O2S — CID 100543431

IUPAC(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C24H32N2O2S/c1-5-15-25-24(28)22(6-2)26(16-20-10-8-7-9-19(20)4)23(27)17-29-21-13-11-18(3)12-14-21/h7-14,22H,5-6,15-17H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyGHEXJGIBTGRHNN-QFIPXVFZSA-N
MW412.60 g/mol
LogP4.73
Rot. Bonds10

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

(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide (PubChem CID 100543431) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
PubChem CID100543431
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C24H32N2O2S/c1-5-15-25-24(28)22(6-2)26(16-20-10-8-7-9-19(20)4)23(27)17-29-21-13-11-18(3)12-14-21/h7-14,22H,5-6,15-17H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyGHEXJGIBTGRHNN-QFIPXVFZSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936
(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100654360
(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100585599
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618703
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132668049
(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
CID 100563913
(2R)-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548461
(2R)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549597
(2S)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549604
2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132614152
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide (CID 100543431) is (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
The InChIKey is GHEXJGIBTGRHNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-5-15-25-24(28)22(6-2)26(16-20-10-8-7-9-19(20)4)23(27)17-29-21-13-11-18(3)12-14-21/h7-14,22H,5-6,15-17H2,1-4H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide?
(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide has a molecular weight of 412.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100543431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).