(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide

C25H33ClN2O2S — CID 100652239

IUPAC(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-19(3)27-25(30)23(5-2)28(18-20-10-7-6-8-11-20)24(29)12-9-17-31-22-15-13-21(26)14-16-22/h6-8,10-11,13-16,19,23H,4-5,9,12,17-18H2,1-3H3,(H,27,30)/t19-,23+/m1/s1
InChIKeyUWURJAMBSUQYND-XXBNENTESA-N
MW461.07 g/mol
LogP5.93
Rot. Bonds12

About (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100652239) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100652239
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-19(3)27-25(30)23(5-2)28(18-20-10-7-6-8-11-20)24(29)12-9-17-31-22-15-13-21(26)14-16-22/h6-8,10-11,13-16,19,23H,4-5,9,12,17-18H2,1-3H3,(H,27,30)/t19-,23+/m1/s1
InChIKeyUWURJAMBSUQYND-XXBNENTESA-N
XLogP5.93
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 ≤ 55.93
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

(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
N-butan-2-yl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132723686
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 100522913
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675923
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946094
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665634
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(3-methylphenyl)methyl]butanamide
CID 133227713
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100678202
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100652239) is (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is UWURJAMBSUQYND-XXBNENTESA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-4-19(3)27-25(30)23(5-2)28(18-20-10-7-6-8-11-20)24(29)12-9-17-31-22-15-13-21(26)14-16-22/h6-8,10-11,13-16,19,23H,4-5,9,12,17-18H2,1-3H3,(H,27,30)/t19-,23+/m1/s1.
What are the key properties of (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 461.07 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100652239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).