tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C25H38N4O4 — CID 18010496

About tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010496) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010496
• Molecular Formula: C25H38N4O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.29
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H38N4O4/c1-9-10-18(4)27-22(30)21(20-15-16(2)11-12-17(20)3)29(14-13-26)23(31)19(5)28-24(32)33-25(6,7)8/h11-12,15,18-19,21H,9-10,14H2,1-8H3,(H,27,30)(H,28,32)
• InChIKey: FOSFHWKDXOXSGY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	3.91
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-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010496) is tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is FOSFHWKDXOXSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-9-10-18(4)27-22(30)21(20-15-16(2)11-12-17(20)3)29(14-13-26)23(31)19(5)28-24(32)33-25(6,7)8/h11-12,15,18-19,21H,9-10,14H2,1-8H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 3.91, 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-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).