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

C28H42N4O4 — CID 18038953

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

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038953) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18038953
• Molecular Formula: C28H42N4O4
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.32
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1C
• InChI: InChI=1S/C28H42N4O4/c1-18(2)23(31-27(35)36-28(5,6)7)26(34)32(17-16-29)24(22-15-11-12-19(3)20(22)4)25(33)30-21-13-9-8-10-14-21/h11-12,15,18,21,23-24H,8-10,13-14,17H2,1-7H3,(H,30,33)(H,31,35)
• InChIKey: TWIAOSJLFLWTKJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	4.69
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-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038953) is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1C.

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

The InChIKey is TWIAOSJLFLWTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-18(2)23(31-27(35)36-28(5,6)7)26(34)32(17-16-29)24(22-15-11-12-19(3)20(22)4)25(33)30-21-13-9-8-10-14-21/h11-12,15,18,21,23-24H,8-10,13-14,17H2,1-7H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 498.67 g/mol, XLogP of 4.69, 8 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-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).