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

C31H50N2O4 — CID 10553872

IUPAC(2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(C2CCCCCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H50N2O4/c1-6-7-12-26(30(36)37)21-25(28(34)33-27(29(35)32-5)31(2,3)4)20-17-22-15-18-24(19-16-22)23-13-10-8-9-11-14-23/h15-16,18-19,23,25-27H,6-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25-,26?,27-/m1/s1
InChIKeyPHPNJCKHSRLBDB-HMJWCELSSA-N
MW514.75 g/mol
LogP6.23
Rot. Bonds13

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

(2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (PubChem CID 10553872) has the molecular formula C31H50N2O4 and a molecular weight of 514.75 g/mol. Its IUPAC name is (2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
PubChem CID10553872
Molecular FormulaC31H50N2O4
Molecular Weight514.75 g/mol
Exact Mass514.38
IUPAC Name(2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(C2CCCCCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H50N2O4/c1-6-7-12-26(30(36)37)21-25(28(34)33-27(29(35)32-5)31(2,3)4)20-17-22-15-18-24(19-16-22)23-13-10-8-9-11-14-23/h15-16,18-19,23,25-27H,6-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25-,26?,27-/m1/s1
InChIKeyPHPNJCKHSRLBDB-HMJWCELSSA-N
XLogP6.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid (CID 10553872) is (2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-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-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is CCCCC(C[C@@H](CCc1ccc(C2CCCCCC2)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-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is PHPNJCKHSRLBDB-HMJWCELSSA-N. The full InChI is InChI=1S/C31H50N2O4/c1-6-7-12-26(30(36)37)21-25(28(34)33-27(29(35)32-5)31(2,3)4)20-17-22-15-18-24(19-16-22)23-13-10-8-9-11-14-23/h15-16,18-19,23,25-27H,6-14,17,20-21H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25-,26?,27-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid?
(2S,4R)-2-butyl-6-(4-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 514.75 g/mol, XLogP of 6.23, 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-cycloheptylphenyl)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 10553872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).