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

C30H41ClN2O4 — CID 10744751

IUPAC(2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H41ClN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
InChIKeyRZFXBBCSOPZCEJ-RMTZWNOUSA-N
MW529.12 g/mol
LogP6.11
Rot. Bonds13

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

(2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (PubChem CID 10744751) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
PubChem CID10744751
Molecular FormulaC30H41ClN2O4
Molecular Weight529.12 g/mol
Exact Mass528.28
IUPAC Name(2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H41ClN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
InChIKeyRZFXBBCSOPZCEJ-RMTZWNOUSA-N
XLogP6.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4''-fluoro-biphenyl-4-yl)-hexanoic acid
CID 9806452
(2S)-3-[4-(4-chlorophenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 44348920
(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid
CID 10413940
(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
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4-phenethyl-phenyl)-hexanoic acid
CID 10530040
(2S,4R)-2-Butyl-6-(4-cycloheptyl-phenyl)-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexanoic acid
CID 10553872
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-formylphenyl)phenyl]hexanoic acid
CID 10554037
(2S,4R)-2-butyl-6-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 10554611
(2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 10698165
(2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 10720740
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-[4-((E)-styryl)-phenyl]-hexanoic acid
CID 10720775
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid
CID 10744337

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 10744751) is (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)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-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is RZFXBBCSOPZCEJ-RMTZWNOUSA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-6-7-8-24(29(36)37)19-23(27(34)33-26(28(35)32-5)30(2,3)4)14-11-20-9-12-21(13-10-20)22-15-17-25(31)18-16-22/h9-10,12-13,15-18,23-24,26H,6-8,11,14,19H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
(2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 529.12 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-butyl-6-[4-(4-chlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 10744751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).