tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C33H37N3O4 — CID 18021496

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021496) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021496
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C=C)c1
• InChI: InChI=1S/C33H37N3O4/c1-8-22(4)28(35-32(39)40-33(5,6)7)31(38)36(10-3)29(26-17-13-14-23(9-2)20-26)30(37)34-27-19-18-24-15-11-12-16-25(24)21-27/h3,9,11-22,28-29H,2,8H2,1,4-7H3,(H,34,37)(H,35,39)
• InChIKey: AYFPPHGYSKMZRB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021496) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C=C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is AYFPPHGYSKMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-8-22(4)28(35-32(39)40-33(5,6)7)31(38)36(10-3)29(26-17-13-14-23(9-2)20-26)30(37)34-27-19-18-24-15-11-12-16-25(24)21-27/h3,9,11-22,28-29H,2,8H2,1,4-7H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).