(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane

C42H52N2O4 — CID 158311901

IUPAC(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane
SMILESC.CC1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)C(C)(C)C)C1=O.C[C@H](CC(N)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H27NO2.C18H21NO2.CH4/c1-16-14-20(24(21(16)25)22(26)23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18;1-13(18(20)21)11-17(19)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15;/h5-13,16,20H,14-15H2,1-4H3;2-10,13,17H,11-12,19H2,1H3,(H,20,21);1H4/t16?,20-;13-,17?;/m01./s1
InChIKeyGNTXNDVZQDDINZ-CUKOEWLVSA-N
MW648.89 g/mol
LogP8.68
Rot. Bonds9

About (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane

(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane (PubChem CID 158311901) has the molecular formula C42H52N2O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane.

Molecular Properties

Compound Name(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane
PubChem CID158311901
Molecular FormulaC42H52N2O4
Molecular Weight648.89 g/mol
Exact Mass648.39
IUPAC Name(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane
SMILESC.CC1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)C(C)(C)C)C1=O.C[C@H](CC(N)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H27NO2.C18H21NO2.CH4/c1-16-14-20(24(21(16)25)22(26)23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18;1-13(18(20)21)11-17(19)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15;/h5-13,16,20H,14-15H2,1-4H3;2-10,13,17H,11-12,19H2,1H3,(H,20,21);1H4/t16?,20-;13-,17?;/m01./s1
InChIKeyGNTXNDVZQDDINZ-CUKOEWLVSA-N
XLogP8.68
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane with MolForge

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Related Compounds

1-(2,2-dimethylpropanoyl)-3-hydroxy-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 77393256
(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one
CID 90145972
5-[[4-(3-chlorophenyl)phenyl]methyl]-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidin-2-one
CID 123710234
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
(2R)-6-amino-2-methyl-7-(4-phenylphenyl)heptanoic acid
CID 59318450
cis-(1R,3S)-3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59608194
4-(2,5-dioxopyrrolidin-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 138112022

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane?
The IUPAC name of (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane (CID 158311901) is (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane.
What is the SMILES notation for (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane?
The canonical SMILES for (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane is C.CC1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)C(C)(C)C)C1=O.C[C@H](CC(N)Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane?
The InChIKey is GNTXNDVZQDDINZ-CUKOEWLVSA-N. The full InChI is InChI=1S/C23H27NO2.C18H21NO2.CH4/c1-16-14-20(24(21(16)25)22(26)23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18;1-13(18(20)21)11-17(19)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15;/h5-13,16,20H,14-15H2,1-4H3;2-10,13,17H,11-12,19H2,1H3,(H,20,21);1H4/t16?,20-;13-,17?;/m01./s1.
What are the key properties of (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane?
(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane has a molecular weight of 648.89 g/mol, XLogP of 8.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane is sourced from PubChem (CID 158311901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).