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

C25H34N2O2 — CID 100537248

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2/c1-6-20(4)26-25(29)21(5)27(17-23-9-7-8-19(3)16-23)24(28)15-14-22-12-10-18(2)11-13-22/h7-13,16,20-21H,6,14-15,17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1
InChIKeyGHMCMSRXKCQBDC-RTWAWAEBSA-N
MW394.56 g/mol
LogP4.57
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide (PubChem CID 100537248) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
PubChem CID100537248
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2/c1-6-20(4)26-25(29)21(5)27(17-23-9-7-8-19(3)16-23)24(28)15-14-22-12-10-18(2)11-13-22/h7-13,16,20-21H,6,14-15,17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1
InChIKeyGHMCMSRXKCQBDC-RTWAWAEBSA-N
XLogP4.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 100539101
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100533308
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100540086
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100540105
N-butan-2-yl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 132708082
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100667910
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100572122
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100532977
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100532826
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100617327
(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100522142
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100554862

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide (CID 100537248) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide?
The InChIKey is GHMCMSRXKCQBDC-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-6-20(4)26-25(29)21(5)27(17-23-9-7-8-19(3)16-23)24(28)15-14-22-12-10-18(2)11-13-22/h7-13,16,20-21H,6,14-15,17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide has a molecular weight of 394.56 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100537248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).