(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide

C36H38N2O4 — CID 44598587

IUPAC(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)[C@@H]2C=C[C@H](c3ccccc3)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C36H38N2O4/c1-42-30-19-17-29(18-20-30)37-36(41)34(23-26-11-5-2-6-12-26)38(24-27-13-7-3-8-14-27)33-22-21-31(35(40)32(33)25-39)28-15-9-4-10-16-28/h2-22,31-35,39-40H,23-25H2,1H3,(H,37,41)/t31-,32+,33-,34-,35+/m1/s1
InChIKeyMNAFNPJFJHFTPS-LJVKMUTESA-N
MW562.71 g/mol
LogP5.44
Rot. Bonds11

About (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide

(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide (PubChem CID 44598587) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
PubChem CID44598587
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)[C@@H]2C=C[C@H](c3ccccc3)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C36H38N2O4/c1-42-30-19-17-29(18-20-30)37-36(41)34(23-26-11-5-2-6-12-26)38(24-27-13-7-3-8-14-27)33-22-21-31(35(40)32(33)25-39)28-15-9-4-10-16-28/h2-22,31-35,39-40H,23-25H2,1H3,(H,37,41)/t31-,32+,33-,34-,35+/m1/s1
InChIKeyMNAFNPJFJHFTPS-LJVKMUTESA-N
XLogP5.44
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide with MolForge

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Related Compounds

2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 78162985
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 98279643
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236493
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
N'-[(1R)-1-cyclopropyl-2-phenylethyl]-N-(4-methoxyphenyl)oxamide
CID 95773405
(2R)-2-[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 100808352
(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 124769602
(2R)-2-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
CID 100808354

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide (CID 44598587) is (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide is COc1ccc(NC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)[C@@H]2C=C[C@H](c3ccccc3)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The InChIKey is MNAFNPJFJHFTPS-LJVKMUTESA-N. The full InChI is InChI=1S/C36H38N2O4/c1-42-30-19-17-29(18-20-30)37-36(41)34(23-26-11-5-2-6-12-26)38(24-27-13-7-3-8-14-27)33-22-21-31(35(40)32(33)25-39)28-15-9-4-10-16-28/h2-22,31-35,39-40H,23-25H2,1H3,(H,37,41)/t31-,32+,33-,34-,35+/m1/s1.
What are the key properties of (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide?
(2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 562.71 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[(1R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 44598587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).