(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid

C36H46N2O4 — CID 10507282

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C36H46N2O4/c1-6-7-11-31(35(41)42)24-30(33(39)38-32(34(40)37-5)36(2,3)4)19-16-25-14-17-27(18-15-25)29-22-20-28(21-23-29)26-12-9-8-10-13-26/h8-10,12-15,17-18,20-23,30-32H,6-7,11,16,19,24H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t30-,31?,32-/m1/s1
InChIKeyNCWXRZLEODZYTE-DTEXJYPJSA-N
MW570.77 g/mol
LogP7.13
Rot. Bonds14

About (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid (PubChem CID 10507282) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid
PubChem CID10507282
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C36H46N2O4/c1-6-7-11-31(35(41)42)24-30(33(39)38-32(34(40)37-5)36(2,3)4)19-16-25-14-17-27(18-15-25)29-22-20-28(21-23-29)26-12-9-8-10-13-26/h8-10,12-15,17-18,20-23,30-32H,6-7,11,16,19,24H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t30-,31?,32-/m1/s1
InChIKeyNCWXRZLEODZYTE-DTEXJYPJSA-N
XLogP7.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-{(3s)-3-[(Tert-Butoxycarbonyl)amino]-4-Phenylbutyl}-L-Phenylalanyl-L-Alpha-Glutamyl-L-Phenylalaninamide
CID 447028
Peptidyl alpha-Ketoacid, 2c
CID 24901431
3-[(2S)-2-(3,3-diphenylpropanamido)-4-methylpentanamido]-2-oxo-4-phenylbutanoic acid
CID 24901433
N~2~-[3-(1,1':4',1''-Terphenyl-4-Yl)propanoyl]-L-Alpha-Glutamine
CID 57336493
3-(2-Cyclohexyl-1-phenethylcarbamoyl-ethylcarbamoyl)-6-p-tolyl-hexanoic acid
CID 9983687
(S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-pentanoic acid
CID 44292164
(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
CID 54751930
(2S)-2-[[(2S)-1-[[(2S)-2-carboxypropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-phenylbutanoic acid
CID 56683924
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4''-fluoro-biphenyl-4-yl)-hexanoic acid
CID 9806452
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
CID 11741513
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 14103068
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 14103070

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid (CID 10507282) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid is CCCCC(C[C@@H](CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid?
The InChIKey is NCWXRZLEODZYTE-DTEXJYPJSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-6-7-11-31(35(41)42)24-30(33(39)38-32(34(40)37-5)36(2,3)4)19-16-25-14-17-27(18-15-25)29-22-20-28(21-23-29)26-12-9-8-10-13-26/h8-10,12-15,17-18,20-23,30-32H,6-7,11,16,19,24H2,1-5H3,(H,37,40)(H,38,39)(H,41,42)/t30-,31?,32-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid has a molecular weight of 570.77 g/mol, XLogP of 7.13, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid is sourced from PubChem (CID 10507282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).