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

C31H43N3O5 — CID 18067556

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18067556) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067556
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1C
• InChI: InChI=1S/C31H43N3O5/c1-8-12-22(4)32-28(36)27(25-14-11-10-13-21(25)3)34(19-9-2)29(37)26(33-30(38)39-31(5,6)7)20-23-15-17-24(35)18-16-23/h9-11,13-18,22,26-27,35H,2,8,12,19-20H2,1,3-7H3,(H,32,36)(H,33,38)
• InChIKey: PZCGPCBWFGFPFC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	5.20
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-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18067556) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1C.

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

The InChIKey is PZCGPCBWFGFPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-8-12-22(4)32-28(36)27(25-14-11-10-13-21(25)3)34(19-9-2)29(37)26(33-30(38)39-31(5,6)7)20-23-15-17-24(35)18-16-23/h9-11,13-18,22,26-27,35H,2,8,12,19-20H2,1,3-7H3,(H,32,36)(H,33,38).

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 537.70 g/mol, XLogP of 5.20, 12 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-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).