tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

C25H31N3O5 — CID 18016519

About tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016519) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18016519
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccccc2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)26-16-21(29)28(19-12-13-19)22(17-8-6-5-7-9-17)23(30)27-18-10-14-20(32-4)15-11-18/h5-11,14-15,19,22H,12-13,16H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: GKMUXMKOWATDKA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (CID 18016519) is tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1.

What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is GKMUXMKOWATDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2,3)33-24(31)26-16-21(29)28(19-12-13-19)22(17-8-6-5-7-9-17)23(30)27-18-10-14-20(32-4)15-11-18/h5-11,14-15,19,22H,12-13,16H2,1-4H3,(H,26,31)(H,27,30).

What are the key properties of tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).