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

C30H41FN2O4 — CID 10744337

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H41FN2O4/c1-6-7-9-24(29(36)37)18-23(27(34)33-26(28(35)32-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(31)19-22/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
InChIKeyZFVODTPAFVMUMK-RMTZWNOUSA-N
MW512.67 g/mol
LogP5.60
Rot. Bonds13

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

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid (PubChem CID 10744337) has the molecular formula C30H41FN2O4 and a molecular weight of 512.67 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)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-(3-fluorophenyl)phenyl]hexanoic acid
PubChem CID10744337
Molecular FormulaC30H41FN2O4
Molecular Weight512.67 g/mol
Exact Mass512.31
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H41FN2O4/c1-6-7-9-24(29(36)37)18-23(27(34)33-26(28(35)32-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(31)19-22/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1
InChIKeyZFVODTPAFVMUMK-RMTZWNOUSA-N
XLogP5.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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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-(5-carboxy-pentanoylamino)-2-methyl-pentanoic acid
CID 10386927
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CID 11271475
(2S,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhexanoic acid
CID 11363536
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
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(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
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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-(3-fluorophenyl)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-(3-fluorophenyl)phenyl]hexanoic acid (CID 10744337) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)phenyl]hexanoic acid is CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(F)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-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid?
The InChIKey is ZFVODTPAFVMUMK-RMTZWNOUSA-N. The full InChI is InChI=1S/C30H41FN2O4/c1-6-7-9-24(29(36)37)18-23(27(34)33-26(28(35)32-5)30(2,3)4)17-14-20-12-15-21(16-13-20)22-10-8-11-25(31)19-22/h8,10-13,15-16,19,23-24,26H,6-7,9,14,17-18H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t23-,24+,26-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid has a molecular weight of 512.67 g/mol, XLogP of 5.60, 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-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(3-fluorophenyl)phenyl]hexanoic acid is sourced from PubChem (CID 10744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).