tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H35N3O5 — CID 18213191

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213191) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213191
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C=C)c1
• InChI: InChI=1S/C33H35N3O5/c1-7-23-15-12-16-25(21-23)29(30(37)34-26-17-19-27(40-6)20-18-26)36(8-2)31(38)28(22-24-13-10-9-11-14-24)35-32(39)41-33(3,4)5/h2,7,9-21,28-29H,1,22H2,3-6H3,(H,34,37)(H,35,39)
• InChIKey: MIMYMXMWHGOOFM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213191) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C=C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is MIMYMXMWHGOOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-7-23-15-12-16-25(21-23)29(30(37)34-26-17-19-27(40-6)20-18-26)36(8-2)31(38)28(22-24-13-10-9-11-14-24)35-32(39)41-33(3,4)5/h2,7,9-21,28-29H,1,22H2,3-6H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 553.66 g/mol, XLogP of 5.57, 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-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).