tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate

C25H38N4O5 — CID 18061883

About tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061883) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061883
• Molecular Formula: C25H38N4O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C25H38N4O5/c1-8-15-29(21(22(31)27-16(2)3)18-11-9-17(4)10-12-18)23(32)19(13-14-20(26)30)28-24(33)34-25(5,6)7/h8-12,16,19,21H,1,13-15H2,2-7H3,(H2,26,30)(H,27,31)(H,28,33)
• InChIKey: XSXLCXGZCKUJNE-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061883) is tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate is C=CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is XSXLCXGZCKUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-8-15-29(21(22(31)27-16(2)3)18-11-9-17(4)10-12-18)23(32)19(13-14-20(26)30)28-24(33)34-25(5,6)7/h8-12,16,19,21H,1,13-15H2,2-7H3,(H2,26,30)(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).