(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C24H31ClN2O3S — CID 100743306

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-5-17(3)26-24(29)22(6-2)27(15-18-8-7-9-20(14-18)30-4)23(28)16-31-21-12-10-19(25)11-13-21/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,22-/m0/s1
InChIKeyIUEHMGGBDICHDS-JTSKRJEESA-N
MW463.04 g/mol
LogP5.16
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100743306) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID100743306
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-5-17(3)26-24(29)22(6-2)27(15-18-8-7-9-20(14-18)30-4)23(28)16-31-21-12-10-19(25)11-13-21/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,22-/m0/s1
InChIKeyIUEHMGGBDICHDS-JTSKRJEESA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.04
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide 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

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132666452
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743507
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600619
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100726177
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132720321
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132664686
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743788
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100667244
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132725320
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132708466

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100743306) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is IUEHMGGBDICHDS-JTSKRJEESA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-5-17(3)26-24(29)22(6-2)27(15-18-8-7-9-20(14-18)30-4)23(28)16-31-21-12-10-19(25)11-13-21/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 463.04 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100743306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).