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

C30H42N4O6 — CID 18064128

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

tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064128) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064128
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1O
• InChI: InChI=1S/C30H42N4O6/c1-7-8-18-34(28(38)22(16-17-24(31)36)32-29(39)40-30(4,5)6)26(21-14-9-10-15-23(21)35)27(37)33-25-19(2)12-11-13-20(25)3/h9-15,22,26,35H,7-8,16-18H2,1-6H3,(H2,31,36)(H,32,39)(H,33,37)
• InChIKey: WFUAUWUDIPGPCB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064128) is tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCN(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-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is WFUAUWUDIPGPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-7-8-18-34(28(38)22(16-17-24(31)36)32-29(39)40-30(4,5)6)26(21-14-9-10-15-23(21)35)27(37)33-25-19(2)12-11-13-20(25)3/h9-15,22,26,35H,7-8,16-18H2,1-6H3,(H2,31,36)(H,32,39)(H,33,37).

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

tert-butyl N-[5-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 4.48, 12 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-[butyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).