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

C27H38N2O4 — CID 100522007

IUPAC(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC
InChIInChI=1S/C27H38N2O4/c1-6-20(4)28-27(31)21(5)29(19-23-12-10-9-11-13-23)26(30)17-15-22-14-16-24(32-7-2)25(18-22)33-8-3/h9-14,16,18,20-21H,6-8,15,17,19H2,1-5H3,(H,28,31)/t20-,21+/m1/s1
InChIKeyBGYQQFPWDGOCMO-RTWAWAEBSA-N
MW454.61 g/mol
LogP4.75
Rot. Bonds13

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

(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100522007) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100522007
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC
InChIInChI=1S/C27H38N2O4/c1-6-20(4)28-27(31)21(5)29(19-23-12-10-9-11-13-23)26(30)17-15-22-14-16-24(32-7-2)25(18-22)33-8-3/h9-14,16,18,20-21H,6-8,15,17,19H2,1-5H3,(H,28,31)/t20-,21+/m1/s1
InChIKeyBGYQQFPWDGOCMO-RTWAWAEBSA-N
XLogP4.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 100539101
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100589664
(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100522142
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675428
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100653785
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100522007) is (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC.
What is the InChIKey of (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is BGYQQFPWDGOCMO-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-6-20(4)28-27(31)21(5)29(19-23-12-10-9-11-13-23)26(30)17-15-22-14-16-24(32-7-2)25(18-22)33-8-3/h9-14,16,18,20-21H,6-8,15,17,19H2,1-5H3,(H,28,31)/t20-,21+/m1/s1.
What are the key properties of (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 454.61 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100522007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).