(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide

C25H34N2O2 — CID 100522142

IUPAC(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C25H34N2O2/c1-5-19(3)26-25(29)20(4)27(18-23-10-8-7-9-11-23)24(28)17-16-22-14-12-21(6-2)13-15-22/h7-15,19-20H,5-6,16-18H2,1-4H3,(H,26,29)/t19-,20-/m0/s1
InChIKeyIZACAODNQCHAFO-PMACEKPBSA-N
MW394.56 g/mol
LogP4.51
Rot. Bonds10

About (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100522142) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100522142
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C25H34N2O2/c1-5-19(3)26-25(29)20(4)27(18-23-10-8-7-9-11-23)24(28)17-16-22-14-12-21(6-2)13-15-22/h7-15,19-20H,5-6,16-18H2,1-4H3,(H,26,29)/t19-,20-/m0/s1
InChIKeyIZACAODNQCHAFO-PMACEKPBSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100574041
(2R)-N-[(2R)-butan-2-yl]-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100626772
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 100589770
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 100589757
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132705664
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100537248
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100572122
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100574068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100522142) is (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide is CCc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)cc1.
What is the InChIKey of (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is IZACAODNQCHAFO-PMACEKPBSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-5-19(3)26-25(29)20(4)27(18-23-10-8-7-9-11-23)24(28)17-16-22-14-12-21(6-2)13-15-22/h7-15,19-20H,5-6,16-18H2,1-4H3,(H,26,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 394.56 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100522142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).