(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C25H33ClN2O2S — CID 100556349

IUPAC(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-15-27-25(30)23(5-2)28(18-20-9-6-8-19(3)17-20)24(29)10-7-16-31-22-13-11-21(26)12-14-22/h6,8-9,11-14,17,23H,4-5,7,10,15-16,18H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeyDXMHQULEKDBQQB-QHCPKHFHSA-N
MW461.07 g/mol
LogP5.85
Rot. Bonds12

About (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100556349) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100556349
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-15-27-25(30)23(5-2)28(18-20-9-6-8-19(3)17-20)24(29)10-7-16-31-22-13-11-21(26)12-14-22/h6,8-9,11-14,17,23H,4-5,7,10,15-16,18H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeyDXMHQULEKDBQQB-QHCPKHFHSA-N
XLogP5.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132674043
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675923
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(3-methylphenyl)methyl]butanamide
CID 133227713
(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591867
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637591
2-[[2-(4-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132661425
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100556349) is (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is DXMHQULEKDBQQB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-4-15-27-25(30)23(5-2)28(18-20-9-6-8-19(3)17-20)24(29)10-7-16-31-22-13-11-21(26)12-14-22/h6,8-9,11-14,17,23H,4-5,7,10,15-16,18H2,1-3H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 461.07 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100556349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).