(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

C30H40ClFN2O4 — CID 10554611

IUPAC(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
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H40ClFN2O4/c1-6-7-8-23(29(37)38)17-22(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)21-15-16-25(32)24(31)18-21/h9-10,12-13,15-16,18,22-23,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t22-,23?,26-/m1/s1
InChIKeyDKCIEOMWEADZSJ-NAMMGXCXSA-N
MW547.11 g/mol
LogP6.25
Rot. Bonds13

About (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

(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 (PubChem CID 10554611) has the molecular formula C30H40ClFN2O4 and a molecular weight of 547.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10554611
Molecular FormulaC30H40ClFN2O4
Molecular Weight547.11 g/mol
Exact Mass546.27
IUPAC Name(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
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H40ClFN2O4/c1-6-7-8-23(29(37)38)17-22(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)21-15-16-25(32)24(31)18-21/h9-10,12-13,15-16,18,22-23,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t22-,23?,26-/m1/s1
InChIKeyDKCIEOMWEADZSJ-NAMMGXCXSA-N
XLogP6.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.11
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
(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-(3-chloro-4-fluorophenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 44348671
(2S,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 68749792
(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-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-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 10554611) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(C[C@@H](CCc1ccc(-c2ccc(F)c(Cl)c2)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-(3-chloro-4-fluorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is DKCIEOMWEADZSJ-NAMMGXCXSA-N. The full InChI is InChI=1S/C30H40ClFN2O4/c1-6-7-8-23(29(37)38)17-22(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)21-15-16-25(32)24(31)18-21/h9-10,12-13,15-16,18,22-23,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t22-,23?,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.11 g/mol, XLogP of 6.25, 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-(3-chloro-4-fluorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 10554611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).