tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C29H38N4O6 — CID 18063259

About tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063259) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063259
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccccc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C29H38N4O6/c1-29(2,3)39-28(37)32-23(17-18-24(30)34)27(36)33(21-11-8-12-21)25(19-9-6-5-7-10-19)26(35)31-20-13-15-22(38-4)16-14-20/h5-7,9-10,13-16,21,23,25H,8,11-12,17-18H2,1-4H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: LFAFXAKSYKRKDT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063259) is tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LFAFXAKSYKRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-29(2,3)39-28(37)32-23(17-18-24(30)34)27(36)33(21-11-8-12-21)25(19-9-6-5-7-10-19)26(35)31-20-13-15-22(38-4)16-14-20/h5-7,9-10,13-16,21,23,25H,8,11-12,17-18H2,1-4H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).