tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate

C29H36N4O6 — CID 18061533

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061533) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061533
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C29H36N4O6/c1-8-33(27(37)21(13-15-23(30)35)31-28(38)39-29(5,6)7)25(20-12-14-22(34)19(4)16-20)26(36)32-24-17(2)10-9-11-18(24)3/h1,9-12,14,16,21,25,34H,13,15H2,2-7H3,(H2,30,35)(H,31,38)(H,32,36)
• InChIKey: ROGOXOKFDKJPSZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061533) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is ROGOXOKFDKJPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-8-33(27(37)21(13-15-23(30)35)31-28(38)39-29(5,6)7)25(20-12-14-22(34)19(4)16-20)26(36)32-24-17(2)10-9-11-18(24)3/h1,9-12,14,16,21,25,34H,13,15H2,2-7H3,(H2,30,35)(H,31,38)(H,32,36).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).