(5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide

C25H44N2O5 — CID 59968562

IUPAC(5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide
SMILESCC(=O)C(C)NC(=O)C(CC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C25H44N2O5/c1-15(16(2)28)26-22(32)17(13-19(30)24(6,7)8)12-18(29)21(25(9,10)11)27-20(31)14-23(3,4)5/h15,17,21H,12-14H2,1-11H3,(H,26,32)(H,27,31)/t15?,17?,21-/m1/s1
InChIKeyARMJUJBSGIUVFI-AEJJIKPWSA-N
MW452.64 g/mol
LogP3.63
Rot. Bonds10

About (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide

(5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide (PubChem CID 59968562) has the molecular formula C25H44N2O5 and a molecular weight of 452.64 g/mol. Its IUPAC name is (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide.

Molecular Properties

Compound Name(5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide
PubChem CID59968562
Molecular FormulaC25H44N2O5
Molecular Weight452.64 g/mol
Exact Mass452.33
IUPAC Name(5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide
SMILESCC(=O)C(C)NC(=O)C(CC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C25H44N2O5/c1-15(16(2)28)26-22(32)17(13-19(30)24(6,7)8)12-18(29)21(25(9,10)11)27-20(31)14-23(3,4)5/h15,17,21H,12-14H2,1-11H3,(H,26,32)(H,27,31)/t15?,17?,21-/m1/s1
InChIKeyARMJUJBSGIUVFI-AEJJIKPWSA-N
XLogP3.63
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide?
The IUPAC name of (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide (CID 59968562) is (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide.
What is the SMILES notation for (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide?
The canonical SMILES for (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide is CC(=O)C(C)NC(=O)C(CC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)CC(=O)C(C)(C)C.
What is the InChIKey of (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide?
The InChIKey is ARMJUJBSGIUVFI-AEJJIKPWSA-N. The full InChI is InChI=1S/C25H44N2O5/c1-15(16(2)28)26-22(32)17(13-19(30)24(6,7)8)12-18(29)21(25(9,10)11)27-20(31)14-23(3,4)5/h15,17,21H,12-14H2,1-11H3,(H,26,32)(H,27,31)/t15?,17?,21-/m1/s1.
What are the key properties of (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide?
(5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide has a molecular weight of 452.64 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,3-dimethylbutanoylamino)-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxo-N-(3-oxobutan-2-yl)heptanamide is sourced from PubChem (CID 59968562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).