2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide

C23H45N3O3 — CID 155027044

IUPAC2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide
SMILESCC(C)CC(=O)NC(C)CCC(C)(C)C(=O)NC(C)(C)CCCC(=O)NC(C)C
InChIInChI=1S/C23H45N3O3/c1-16(2)15-20(28)25-18(5)12-14-22(6,7)21(29)26-23(8,9)13-10-11-19(27)24-17(3)4/h16-18H,10-15H2,1-9H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyPOSGDFZDXMNBAU-UHFFFAOYSA-N
MW411.63 g/mol
LogP3.93
Rot. Bonds13

About 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide

2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide (PubChem CID 155027044) has the molecular formula C23H45N3O3 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide
PubChem CID155027044
Molecular FormulaC23H45N3O3
Molecular Weight411.63 g/mol
Exact Mass411.35
IUPAC Name2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide
SMILESCC(C)CC(=O)NC(C)CCC(C)(C)C(=O)NC(C)(C)CCCC(=O)NC(C)C
InChIInChI=1S/C23H45N3O3/c1-16(2)15-20(28)25-18(5)12-14-22(6,7)21(29)26-23(8,9)13-10-11-19(27)24-17(3)4/h16-18H,10-15H2,1-9H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyPOSGDFZDXMNBAU-UHFFFAOYSA-N
XLogP3.93
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide?
The IUPAC name of 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide (CID 155027044) is 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide.
What is the SMILES notation for 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide?
The canonical SMILES for 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide is CC(C)CC(=O)NC(C)CCC(C)(C)C(=O)NC(C)(C)CCCC(=O)NC(C)C.
What is the InChIKey of 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide?
The InChIKey is POSGDFZDXMNBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O3/c1-16(2)15-20(28)25-18(5)12-14-22(6,7)21(29)26-23(8,9)13-10-11-19(27)24-17(3)4/h16-18H,10-15H2,1-9H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide?
2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide has a molecular weight of 411.63 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methylbutanoylamino)-N-[2-methyl-6-oxo-6-(propan-2-ylamino)hexan-2-yl]hexanamide is sourced from PubChem (CID 155027044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).