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

C25H33FN2O2 — CID 100574041

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C25H33FN2O2/c1-5-18(3)27-25(30)19(4)28(17-22-11-14-23(26)15-12-22)24(29)16-13-21-9-7-20(6-2)8-10-21/h7-12,14-15,18-19H,5-6,13,16-17H2,1-4H3,(H,27,30)/t18-,19+/m0/s1
InChIKeyMQDGUFLVXHXOGT-RBUKOAKNSA-N
MW412.55 g/mol
LogP4.65
Rot. Bonds10

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

(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100574041) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100574041
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1
InChIInChI=1S/C25H33FN2O2/c1-5-18(3)27-25(30)19(4)28(17-22-11-14-23(26)15-12-22)24(29)16-13-21-9-7-20(6-2)8-10-21/h7-12,14-15,18-19H,5-6,13,16-17H2,1-4H3,(H,27,30)/t18-,19+/m0/s1
InChIKeyMQDGUFLVXHXOGT-RBUKOAKNSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100572122
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100574068
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572188
(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100522142
2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132655600
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 100575272
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707568
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125069628
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575362
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954
(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100574362
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 100589770

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (CID 100574041) is (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is CCc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@@H](C)CC)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is MQDGUFLVXHXOGT-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-5-18(3)27-25(30)19(4)28(17-22-11-14-23(26)15-12-22)24(29)16-13-21-9-7-20(6-2)8-10-21/h7-12,14-15,18-19H,5-6,13,16-17H2,1-4H3,(H,27,30)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 412.55 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100574041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).