tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C25H36N4O4 — CID 18010376

About tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010376) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010376
• Molecular Formula: C25H36N4O4
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.27
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)CCC)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H36N4O4/c1-8-11-17(3)27-22(30)21(20-13-10-12-19(9-2)16-20)29(15-14-26)23(31)18(4)28-24(32)33-25(5,6)7/h9-10,12-13,16-18,21H,2,8,11,15H2,1,3-7H3,(H,27,30)(H,28,32)
• InChIKey: SPEOKISLULNBQH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	3.94
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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010376) is tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SPEOKISLULNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-8-11-17(3)27-22(30)21(20-13-10-12-19(9-2)16-20)29(15-14-26)23(31)18(4)28-24(32)33-25(5,6)7/h9-10,12-13,16-18,21H,2,8,11,15H2,1,3-7H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 3.94, 10 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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).