methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate

C31H38N4O8 — CID 3216161

About methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate

methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate (PubChem CID 3216161) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate
• PubChem CID: 3216161
• Molecular Formula: C31H38N4O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate
• SMILES: CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C31H38N4O8/c1-8-31(3,4)33-29(38)27(22-10-9-11-23(40-5)28(22)41-6)35(21-14-12-20(13-15-21)30(39)42-7)26(37)17-16-25(36)32-24-18-19(2)43-34-24/h9-15,18,27H,8,16-17H2,1-7H3,(H,33,38)(H,32,34,36)
• InChIKey: JTMFGPFOTYXFDB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 149.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate?

The IUPAC name of methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate (CID 3216161) is methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate is CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate?

The InChIKey is JTMFGPFOTYXFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-8-31(3,4)33-29(38)27(22-10-9-11-23(40-5)28(22)41-6)35(21-14-12-20(13-15-21)30(39)42-7)26(37)17-16-25(36)32-24-18-19(2)43-34-24/h9-15,18,27H,8,16-17H2,1-7H3,(H,33,38)(H,32,34,36).

What are the key properties of methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate?

methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate has a molecular weight of 594.67 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 3216161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).