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

C31H41N3O4 — CID 10720740

IUPAC(2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H41N3O4/c1-6-7-8-26(30(37)38)19-25(28(35)34-27(29(36)33-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-32)13-17-24/h9-10,12-17,25-27H,6-8,11,18-19H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1
InChIKeyHKGUEYWZKLSNKN-KWXIBIRDSA-N
MW519.69 g/mol
LogP5.33
Rot. Bonds13

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

(2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (PubChem CID 10720740) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S,4R)-2-butyl-6-[4-(4-cyanophenyl)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-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
PubChem CID10720740
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name(2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H41N3O4/c1-6-7-8-26(30(37)38)19-25(28(35)34-27(29(36)33-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-32)13-17-24/h9-10,12-17,25-27H,6-8,11,18-19H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1
InChIKeyHKGUEYWZKLSNKN-KWXIBIRDSA-N
XLogP5.33
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-6-[4-(4-cyanophenyl)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-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 10720740) is (2S,4R)-2-butyl-6-[4-(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)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-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is HKGUEYWZKLSNKN-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-6-7-8-26(30(37)38)19-25(28(35)34-27(29(36)33-5)31(2,3)4)18-11-21-9-14-23(15-10-21)24-16-12-22(20-32)13-17-24/h9-10,12-17,25-27H,6-8,11,18-19H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t25-,26+,27-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
(2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 519.69 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-butyl-6-[4-(4-cyanophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 10720740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).