(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C27H38N2O4 — CID 100653785

IUPAC(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C27H38N2O4/c1-7-32-24-15-13-22(17-25(24)33-8-2)14-16-26(30)29(21(6)27(31)28-19(3)4)18-23-12-10-9-11-20(23)5/h9-13,15,17,19,21H,7-8,14,16,18H2,1-6H3,(H,28,31)/t21-/m0/s1
InChIKeyNWAZSMUVURFNCC-NRFANRHFSA-N
MW454.61 g/mol
LogP4.67
Rot. Bonds12

About (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100653785) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100653785
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C27H38N2O4/c1-7-32-24-15-13-22(17-25(24)33-8-2)14-16-26(30)29(21(6)27(31)28-19(3)4)18-23-12-10-9-11-20(23)5/h9-13,15,17,19,21H,7-8,14,16,18H2,1-6H3,(H,28,31)/t21-/m0/s1
InChIKeyNWAZSMUVURFNCC-NRFANRHFSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194442
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675428
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 100530655
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 132678168
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 100539101
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100589664
(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505649
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100530777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100653785) is (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1OCC.
What is the InChIKey of (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is NWAZSMUVURFNCC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-7-32-24-15-13-22(17-25(24)33-8-2)14-16-26(30)29(21(6)27(31)28-19(3)4)18-23-12-10-9-11-20(23)5/h9-13,15,17,19,21H,7-8,14,16,18H2,1-6H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 454.61 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100653785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).