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

C30H40N4O4 — CID 18021900

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

tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021900) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021900
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
• InChI: InChI=1S/C30H40N4O4/c1-9-20(3)25(33-29(37)38-30(6,7)8)28(36)34(17-16-31)26(23-18-19(2)14-15-21(23)4)27(35)32-24-13-11-10-12-22(24)5/h10-15,18,20,25-26H,9,17H2,1-8H3,(H,32,35)(H,33,37)
• InChIKey: NCTPKURMTQXRKE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021900) is tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C.

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

The InChIKey is NCTPKURMTQXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-9-20(3)25(33-29(37)38-30(6,7)8)28(36)34(17-16-31)26(23-18-19(2)14-15-21(23)4)27(35)32-24-13-11-10-12-22(24)5/h10-15,18,20,25-26H,9,17H2,1-8H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).