(3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

C27H31NO2 — CID 7453278

IUPAC(3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCc1cc([C@H](CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2)cc(O)c1C
InChIInChI=1S/C27H31NO2/c1-19-16-24(17-26(29)21(19)3)25(23-12-8-5-9-13-23)18-27(30)28-20(2)14-15-22-10-6-4-7-11-22/h4-13,16-17,20,25,29H,14-15,18H2,1-3H3,(H,28,30)/t20-,25-/m1/s1
InChIKeyWGDBPJIXBUNZLG-CJFMBICVSA-N
MW401.55 g/mol
LogP5.67
Rot. Bonds8

About (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

(3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 7453278) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID7453278
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESCc1cc([C@H](CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2)cc(O)c1C
InChIInChI=1S/C27H31NO2/c1-19-16-24(17-26(29)21(19)3)25(23-12-8-5-9-13-23)18-27(30)28-20(2)14-15-22-10-6-4-7-11-22/h4-13,16-17,20,25,29H,14-15,18H2,1-3H3,(H,28,30)/t20-,25-/m1/s1
InChIKeyWGDBPJIXBUNZLG-CJFMBICVSA-N
XLogP5.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 40591277
3-amino-3-phenyl-N-(4-phenylbutan-2-yl)propanamide;hydrochloride
CID 119948730
N-[(2S)-pentan-2-yl]-3,3-diphenylpropanamide
CID 2268559
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
2-(benzhydrylamino)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7516085
N-[(2R)-1-methoxypropan-2-yl]-3,3-diphenylpropanamide
CID 7299747
(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 1330077
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 7453278) is (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is Cc1cc([C@H](CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2)cc(O)c1C.
What is the InChIKey of (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is WGDBPJIXBUNZLG-CJFMBICVSA-N. The full InChI is InChI=1S/C27H31NO2/c1-19-16-24(17-26(29)21(19)3)25(23-12-8-5-9-13-23)18-27(30)28-20(2)14-15-22-10-6-4-7-11-22/h4-13,16-17,20,25,29H,14-15,18H2,1-3H3,(H,28,30)/t20-,25-/m1/s1.
What are the key properties of (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 401.55 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-hydroxy-4,5-dimethylphenyl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 7453278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).