(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C34H44N2O5 — CID 100712194

IUPAC(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C34H44N2O5/c1-5-8-21-35-34(38)30(23-26-13-10-9-11-14-26)36(25-28-15-12-16-29(22-28)39-4)33(37)20-18-27-17-19-31(40-6-2)32(24-27)41-7-3/h9-17,19,22,24,30H,5-8,18,20-21,23,25H2,1-4H3,(H,35,38)/t30-/m1/s1
InChIKeyDKLSDTMJPZTIFP-SSEXGKCCSA-N
MW560.74 g/mol
LogP5.98
Rot. Bonds17

About (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100712194) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100712194
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC Name(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C34H44N2O5/c1-5-8-21-35-34(38)30(23-26-13-10-9-11-14-26)36(25-28-15-12-16-29(22-28)39-4)33(37)20-18-27-17-19-31(40-6-2)32(24-27)41-7-3/h9-17,19,22,24,30H,5-8,18,20-21,23,25H2,1-4H3,(H,35,38)/t30-/m1/s1
InChIKeyDKLSDTMJPZTIFP-SSEXGKCCSA-N
XLogP5.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201159
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132624075
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153346
(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670299
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133207264
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100650733
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201163
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640149

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100712194) is (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is DKLSDTMJPZTIFP-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-5-8-21-35-34(38)30(23-26-13-10-9-11-14-26)36(25-28-15-12-16-29(22-28)39-4)33(37)20-18-27-17-19-31(40-6-2)32(24-27)41-7-3/h9-17,19,22,24,30H,5-8,18,20-21,23,25H2,1-4H3,(H,35,38)/t30-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 560.74 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).