tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H38N4O5 — CID 18038914

About tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038914) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18038914
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cc(C)cc(C)c2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C29H38N4O5/c1-18(2)24(32-28(36)38-29(5,6)7)27(35)33(14-13-30)25(21-16-19(3)15-20(4)17-21)26(34)31-22-9-11-23(37-8)12-10-22/h9-12,15-18,24-25H,14H2,1-8H3,(H,31,34)(H,32,36)
• InChIKey: HFMZPYNUQHFHGQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.89
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-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038914) is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cc(C)cc(C)c2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HFMZPYNUQHFHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18(2)24(32-28(36)38-29(5,6)7)27(35)33(14-13-30)25(21-16-19(3)15-20(4)17-21)26(34)31-22-9-11-23(37-8)12-10-22/h9-12,15-18,24-25H,14H2,1-8H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 4.89, 9 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-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).