N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C28H40N4O6 — CID 3216185

About N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216185) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 3216185
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CCCC1
• InChI: InChI=1S/C28H40N4O6/c1-7-28(3,4)30-27(35)25(20-13-10-14-21(36-5)26(20)37-6)32(19-11-8-9-12-19)24(34)16-15-23(33)29-22-17-18(2)38-31-22/h10,13-14,17,19,25H,7-9,11-12,15-16H2,1-6H3,(H,30,35)(H,29,31,33)
• InChIKey: ARJXTMDSDUHJFN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The IUPAC name of N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216185) is N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

What is the SMILES notation for N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The canonical SMILES for N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CCCC1.

What is the InChIKey of N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The InChIKey is ARJXTMDSDUHJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-7-28(3,4)30-27(35)25(20-13-10-14-21(36-5)26(20)37-6)32(19-11-8-9-12-19)24(34)16-15-23(33)29-22-17-18(2)38-31-22/h10,13-14,17,19,25H,7-9,11-12,15-16H2,1-6H3,(H,30,35)(H,29,31,33).

What are the key properties of N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 528.65 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclopentyl-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).