(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

C25H34N2O2S — CID 100532977

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-6-20(4)26-25(29)21(5)27(15-23-9-7-8-19(3)14-23)24(28)17-30-16-22-12-10-18(2)11-13-22/h7-14,20-21H,6,15-17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1
InChIKeyHIRCGCPUAXXTDE-RTWAWAEBSA-N
MW426.63 g/mol
LogP4.87
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 100532977) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID100532977
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-6-20(4)26-25(29)21(5)27(15-23-9-7-8-19(3)14-23)24(28)17-30-16-22-12-10-18(2)11-13-22/h7-14,20-21H,6,15-17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1
InChIKeyHIRCGCPUAXXTDE-RTWAWAEBSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide with MolForge

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Related Compounds

(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100533462
N-butan-2-yl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132714282
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100667441
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100600304
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132664259
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132714786
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100532826
N-butan-2-yl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132711543
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100598793
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100598814
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 100532977) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is HIRCGCPUAXXTDE-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-6-20(4)26-25(29)21(5)27(15-23-9-7-8-19(3)14-23)24(28)17-30-16-22-12-10-18(2)11-13-22/h7-14,20-21H,6,15-17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 426.63 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 100532977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).