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

C30H40Cl2N2O4 — CID 10698165

IUPAC(2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)17-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)24-16-15-23(31)18-25(24)32/h9-10,12-13,15-16,18,21-22,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22?,26-/m1/s1
InChIKeySPOYPAQQYPYRKF-SEWODZQXSA-N
MW563.57 g/mol
LogP6.77
Rot. Bonds13

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

(2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (PubChem CID 10698165) has the molecular formula C30H40Cl2N2O4 and a molecular weight of 563.57 g/mol. Its IUPAC name is (2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
PubChem CID10698165
Molecular FormulaC30H40Cl2N2O4
Molecular Weight563.57 g/mol
Exact Mass562.24
IUPAC Name(2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)17-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)24-16-15-23(31)18-25(24)32/h9-10,12-13,15-16,18,21-22,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22?,26-/m1/s1
InChIKeySPOYPAQQYPYRKF-SEWODZQXSA-N
XLogP6.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 10698165) is (2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is CCCCC(C[C@@H](CCc1ccc(-c2ccc(Cl)cc2Cl)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-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is SPOYPAQQYPYRKF-SEWODZQXSA-N. The full InChI is InChI=1S/C30H40Cl2N2O4/c1-6-7-8-22(29(37)38)17-21(27(35)34-26(28(36)33-5)30(2,3)4)14-11-19-9-12-20(13-10-19)24-16-15-23(31)18-25(24)32/h9-10,12-13,15-16,18,21-22,26H,6-8,11,14,17H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)/t21-,22?,26-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
(2S,4R)-2-butyl-6-[4-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 563.57 g/mol, XLogP of 6.77, 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-(2,4-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 10698165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).