tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

C31H44N4O6 — CID 18064698

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064698) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064698
• Molecular Formula: C31H44N4O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.33
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1O
• InChI: InChI=1S/C31H44N4O6/c1-7-8-11-19-35(29(39)23(17-18-25(32)37)33-30(40)41-31(4,5)6)27(22-15-9-10-16-24(22)36)28(38)34-26-20(2)13-12-14-21(26)3/h9-10,12-16,23,27,36H,7-8,11,17-19H2,1-6H3,(H2,32,37)(H,33,40)(H,34,38)
• InChIKey: IOVXSEXIHLOVQK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064698) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is IOVXSEXIHLOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-7-8-11-19-35(29(39)23(17-18-25(32)37)33-30(40)41-31(4,5)6)27(22-15-9-10-16-24(22)36)28(38)34-26-20(2)13-12-14-21(26)3/h9-10,12-16,23,27,36H,7-8,11,17-19H2,1-6H3,(H2,32,37)(H,33,40)(H,34,38).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 4.87, 13 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-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).