methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate

C32H38N2O4 — CID 86614710

IUPACmethyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)C(=O)NC(C(=O)NCc1ccc(C)c(C)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H38N2O4/c1-21(2)17-28(19-29(35)38-5)31(36)34-30(32(37)33-20-24-12-11-22(3)23(4)18-24)27-15-13-26(14-16-27)25-9-7-6-8-10-25/h6-16,18,21,28,30H,17,19-20H2,1-5H3,(H,33,37)(H,34,36)/t28-,30?/m1/s1
InChIKeyPXWNLTVZUKNUBS-KFMIKNBQSA-N
MW514.67 g/mol
LogP5.67
Rot. Bonds11

About methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate

methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate (PubChem CID 86614710) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate
PubChem CID86614710
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Namemethyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)C(=O)NC(C(=O)NCc1ccc(C)c(C)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H38N2O4/c1-21(2)17-28(19-29(35)38-5)31(36)34-30(32(37)33-20-24-12-11-22(3)23(4)18-24)27-15-13-26(14-16-27)25-9-7-6-8-10-25/h6-16,18,21,28,30H,17,19-20H2,1-5H3,(H,33,37)(H,34,36)/t28-,30?/m1/s1
InChIKeyPXWNLTVZUKNUBS-KFMIKNBQSA-N
XLogP5.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate with MolForge

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Related Compounds

methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate
CID 91286543
(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
CID 69484811
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
2-methyl-4-[[[2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]benzamide
CID 87958540
2-(3,4-dimethylphenyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92683587
methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
CID 10505330
[2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid
CID 11466679
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(2R)-N-benzyl-2-(3,4-dimethylphenyl)-2-(2-hydroxyanilino)acetamide
CID 101416867
(2R)-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854639
(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate?
The IUPAC name of methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate (CID 86614710) is methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate.
What is the SMILES notation for methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate?
The canonical SMILES for methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate is COC(=O)C[C@@H](CC(C)C)C(=O)NC(C(=O)NCc1ccc(C)c(C)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate?
The InChIKey is PXWNLTVZUKNUBS-KFMIKNBQSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-21(2)17-28(19-29(35)38-5)31(36)34-30(32(37)33-20-24-12-11-22(3)23(4)18-24)27-15-13-26(14-16-27)25-9-7-6-8-10-25/h6-16,18,21,28,30H,17,19-20H2,1-5H3,(H,33,37)(H,34,36)/t28-,30?/m1/s1.
What are the key properties of methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate?
methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate has a molecular weight of 514.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 86614710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).