N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide

C26H38N4O6 — CID 25318193

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

N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide (PubChem CID 25318193) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide.

Molecular Properties

• Compound Name: N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide
• PubChem CID: 25318193
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)C
• InChI: InChI=1S/C26H38N4O6/c1-9-26(5,6)28-25(33)23(18-11-10-12-19(34-7)24(18)35-8)30(16(2)3)22(32)14-13-21(31)27-20-15-17(4)36-29-20/h10-12,15-16,23H,9,13-14H2,1-8H3,(H,28,33)(H,27,29,31)/t23-/m1/s1
• InChIKey: AVUBZFRBLCZZPY-HSZRJFAPSA-N
• XLogP: 4.00
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide (CID 25318193) is N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide.

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

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

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

The InChIKey is AVUBZFRBLCZZPY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-9-26(5,6)28-25(33)23(18-11-10-12-19(34-7)24(18)35-8)30(16(2)3)22(32)14-13-21(31)27-20-15-17(4)36-29-20/h10-12,15-16,23H,9,13-14H2,1-8H3,(H,28,33)(H,27,29,31)/t23-/m1/s1.

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

N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide has a molecular weight of 502.61 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-propan-2-ylbutanediamide is sourced from PubChem (CID 25318193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).