[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C20H22N4O8 — CID 41110868

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41110868) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 41110868
• Molecular Formula: C20H22N4O8
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.14
• IUPAC Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1
• InChI: InChI=1S/C20H22N4O8/c1-11-4-16(23-32-11)21-17(25)10-31-20(28)13-7-18(26)24(9-13)22-19(27)12-5-14(29-2)8-15(6-12)30-3/h4-6,8,13H,7,9-10H2,1-3H3,(H,22,27)(H,21,23,25)/t13-/m0/s1
• InChIKey: XCWSZBRNAZHWHB-ZDUSSCGKSA-N
• XLogP: 0.68
• TPSA: 149.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 41110868) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1.

What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is XCWSZBRNAZHWHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O8/c1-11-4-16(23-32-11)21-17(25)10-31-20(28)13-7-18(26)24(9-13)22-19(27)12-5-14(29-2)8-15(6-12)30-3/h4-6,8,13H,7,9-10H2,1-3H3,(H,22,27)(H,21,23,25)/t13-/m0/s1.

What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 446.42 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S)-1-[(3,5-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41110868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).