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

C25H34N2O2 — CID 100546469

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C25H34N2O2/c1-7-20(5)26-25(29)21(6)27(16-22-11-8-17(2)9-12-22)24(28)15-23-13-10-18(3)19(4)14-23/h8-14,20-21H,7,15-16H2,1-6H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyLYWIDDFIDRIVJX-SFTDATJTSA-N
MW394.56 g/mol
LogP4.49
Rot. Bonds8

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 100546469) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID100546469
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C25H34N2O2/c1-7-20(5)26-25(29)21(6)27(16-22-11-8-17(2)9-12-22)24(28)15-23-13-10-18(3)19(4)14-23/h8-14,20-21H,7,15-16H2,1-6H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyLYWIDDFIDRIVJX-SFTDATJTSA-N
XLogP4.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563912
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563938
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226449
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667543
(2R)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100521800
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100588515
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100555458
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100620942
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100580876
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132699458
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100549543
2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 132701697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 100546469) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is LYWIDDFIDRIVJX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-7-20(5)26-25(29)21(6)27(16-22-11-8-17(2)9-12-22)24(28)15-23-13-10-18(3)19(4)14-23/h8-14,20-21H,7,15-16H2,1-6H3,(H,26,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 394.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).