tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate

C24H36N4O4 — CID 18010479

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010479) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010479
• Molecular Formula: C24H36N4O4
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.27
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H36N4O4/c1-15-11-10-12-16(2)18(15)19(20(29)27-23(4,5)6)28(14-13-25)21(30)17(3)26-22(31)32-24(7,8)9/h10-12,17,19H,14H2,1-9H3,(H,26,31)(H,27,29)
• InChIKey: NJYOBFULYVEJPM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.52
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-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18010479) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is NJYOBFULYVEJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-15-11-10-12-16(2)18(15)19(20(29)27-23(4,5)6)28(14-13-25)21(30)17(3)26-22(31)32-24(7,8)9/h10-12,17,19H,14H2,1-9H3,(H,26,31)(H,27,29).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 444.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).