tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H33N5O6 — CID 18050209

About tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050209) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050209
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(C)cc2)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H33N5O6/c1-17-6-8-18(9-7-17)23(24(34)30-19-10-12-20(37-5)13-11-19)32(15-14-28)25(35)21(16-22(29)33)31-26(36)38-27(2,3)4/h6-13,21,23H,15-16H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: JXUWLHLRYCUWOE-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 163.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050209) is tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is JXUWLHLRYCUWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-17-6-8-18(9-7-17)23(24(34)30-19-10-12-20(37-5)13-11-19)32(15-14-28)25(35)21(16-22(29)33)31-26(36)38-27(2,3)4/h6-13,21,23H,15-16H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 523.59 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).