N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide

C27H38N4O6 — CID 3216234

IUPACN'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C27H38N4O6/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-36-21)24(33)14-13-23(32)28-22-16-18(2)37-30-22/h9-12,16,21,25H,6-8,13-15,17H2,1-5H3,(H,29,34)(H,28,30,32)
InChIKeyKELGVILHUPBCEF-UHFFFAOYSA-N
MW514.62 g/mol
LogP3.76
Rot. Bonds12

About N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide

N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide (PubChem CID 3216234) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide
PubChem CID3216234
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC NameN'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C27H38N4O6/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-36-21)24(33)14-13-23(32)28-22-16-18(2)37-30-22/h9-12,16,21,25H,6-8,13-15,17H2,1-5H3,(H,29,34)(H,28,30,32)
InChIKeyKELGVILHUPBCEF-UHFFFAOYSA-N
XLogP3.76
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide 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 N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide?
The IUPAC name of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide (CID 3216234) is N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide is CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1.
What is the InChIKey of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide?
The InChIKey is KELGVILHUPBCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-36-21)24(33)14-13-23(32)28-22-16-18(2)37-30-22/h9-12,16,21,25H,6-8,13-15,17H2,1-5H3,(H,29,34)(H,28,30,32).
What are the key properties of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide?
N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide has a molecular weight of 514.62 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide is sourced from PubChem (CID 3216234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).