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

C29H38N4O5 — CID 18044509

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

tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044509) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18044509
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(C)cc2)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H38N4O5/c1-19(2)18-24(32-28(36)38-29(4,5)6)27(35)33(17-16-30)25(21-10-8-20(3)9-11-21)26(34)31-22-12-14-23(37-7)15-13-22/h8-15,19,24-25H,17-18H2,1-7H3,(H,31,34)(H,32,36)
• InChIKey: YUKBVMXHGFCJSP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044509) is tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

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

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

The InChIKey is YUKBVMXHGFCJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-19(2)18-24(32-28(36)38-29(4,5)6)27(35)33(17-16-30)25(21-10-8-20(3)9-11-21)26(34)31-22-12-14-23(37-7)15-13-22/h8-15,19,24-25H,17-18H2,1-7H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).