N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C29H35ClN4O4 — CID 98109301

About N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109301) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 98109301
• Molecular Formula: C29H35ClN4O4
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.23
• IUPAC Name: N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C
• InChI: InChI=1S/C29H35ClN4O4/c1-7-29(5,6)32-28(37)27(21-10-8-9-11-22(21)30)34(23-13-12-18(2)16-19(23)3)26(36)15-14-25(35)31-24-17-20(4)38-33-24/h8-13,16-17,27H,7,14-15H2,1-6H3,(H,32,37)(H,31,33,35)/t27-/m1/s1
• InChIKey: MBYNSHHUQKGALU-HHHXNRCGSA-N
• XLogP: 6.05
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The IUPAC name of N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 98109301) is N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

What is the SMILES notation for N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The canonical SMILES for N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C.

What is the InChIKey of N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The InChIKey is MBYNSHHUQKGALU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-7-29(5,6)32-28(37)27(21-10-8-9-11-22(21)30)34(23-13-12-18(2)16-19(23)3)26(36)15-14-25(35)31-24-17-20(4)38-33-24/h8-13,16-17,27H,7,14-15H2,1-6H3,(H,32,37)(H,31,33,35)/t27-/m1/s1.

What are the key properties of N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 539.08 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 98109301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).