ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate

C30H35N5O6 — CID 91036946

About ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate

ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate (PubChem CID 91036946) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate
• PubChem CID: 91036946
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate
• SMILES: CCOC(=O)C(Cc1conc1C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)NC(C)=O
• InChI: InChI=1S/C30H35N5O6/c1-4-40-29(38)25(31-20(3)36)17-22-18-41-34-28(22)26-10-7-15-35(26)27(37)16-21-11-13-23(14-12-21)32-30(39)33-24-9-6-5-8-19(24)2/h5-6,8-9,11-14,18,25-26H,4,7,10,15-17H2,1-3H3,(H,31,36)(H2,32,33,39)
• InChIKey: PBOOHHJWMPKKGG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 142.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate?

The IUPAC name of ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate (CID 91036946) is ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate.

What is the SMILES notation for ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate?

The canonical SMILES for ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate is CCOC(=O)C(Cc1conc1C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)NC(C)=O.

What is the InChIKey of ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate?

The InChIKey is PBOOHHJWMPKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-4-40-29(38)25(31-20(3)36)17-22-18-41-34-28(22)26-10-7-15-35(26)27(37)16-21-11-13-23(14-12-21)32-30(39)33-24-9-6-5-8-19(24)2/h5-6,8-9,11-14,18,25-26H,4,7,10,15-17H2,1-3H3,(H,31,36)(H2,32,33,39).

What are the key properties of ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate?

ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate has a molecular weight of 561.64 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate is sourced from PubChem (CID 91036946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).