tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate

C28H37N3O5 — CID 18067523

About tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate (PubChem CID 18067523) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate
• PubChem CID: 18067523
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-7-17-31(24(25(33)29-19(2)3)21-11-9-8-10-12-21)26(34)23(30-27(35)36-28(4,5)6)18-20-13-15-22(32)16-14-20/h7-16,19,23-24,32H,1,17-18H2,2-6H3,(H,29,33)(H,30,35)
• InChIKey: MWUZTIDNFPDEGS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.11
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-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate (CID 18067523) is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate?

The InChIKey is MWUZTIDNFPDEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-7-17-31(24(25(33)29-19(2)3)21-11-9-8-10-12-21)26(34)23(30-27(35)36-28(4,5)6)18-20-13-15-22(32)16-14-20/h7-16,19,23-24,32H,1,17-18H2,2-6H3,(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate?

tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]propan-2-yl]carbamate is sourced from PubChem (CID 18067523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).