(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide

C29H39ClN2O4 — CID 100552891

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C29H39ClN2O4/c1-4-35-26-16-14-22(19-27(26)36-5-2)15-17-28(33)32(20-23-10-9-11-24(30)18-23)21(3)29(34)31-25-12-7-6-8-13-25/h9-11,14,16,18-19,21,25H,4-8,12-13,15,17,20H2,1-3H3,(H,31,34)/t21-/m1/s1
InChIKeyMFNICFSOTKUGMX-OAQYLSRUSA-N
MW515.09 g/mol
LogP5.94
Rot. Bonds12

About (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide (PubChem CID 100552891) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
PubChem CID100552891
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C29H39ClN2O4/c1-4-35-26-16-14-22(19-27(26)36-5-2)15-17-28(33)32(20-23-10-9-11-24(30)18-23)21(3)29(34)31-25-12-7-6-8-13-25/h9-11,14,16,18-19,21,25H,4-8,12-13,15,17,20H2,1-3H3,(H,31,34)/t21-/m1/s1
InChIKeyMFNICFSOTKUGMX-OAQYLSRUSA-N
XLogP5.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133175200
2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248113
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100505851
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100505860
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 132624430
(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
CID 132621358
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133174632
2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132615819
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
N-cyclopentyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132620714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide (CID 100552891) is (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)cc1OCC.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
The InChIKey is MFNICFSOTKUGMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H39ClN2O4/c1-4-35-26-16-14-22(19-27(26)36-5-2)15-17-28(33)32(20-23-10-9-11-24(30)18-23)21(3)29(34)31-25-12-7-6-8-13-25/h9-11,14,16,18-19,21,25H,4-8,12-13,15,17,20H2,1-3H3,(H,31,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide has a molecular weight of 515.09 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).