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

C26H34N4O6 — CID 18060705

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

tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060705) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18060705
• Molecular Formula: C26H34N4O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.25
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1O)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34N4O6/c1-16-10-6-8-12-18(16)28-23(33)22(17-11-7-9-13-20(17)31)30(5)24(34)19(14-15-21(27)32)29-25(35)36-26(2,3)4/h6-13,19,22,31H,14-15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)
• InChIKey: ZHYHZWFUQRAYRW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.00
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-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060705) is tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1O)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

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

The InChIKey is ZHYHZWFUQRAYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-16-10-6-8-12-18(16)28-23(33)22(17-11-7-9-13-20(17)31)30(5)24(34)19(14-15-21(27)32)29-25(35)36-26(2,3)4/h6-13,19,22,31H,14-15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35).

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

tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 498.58 g/mol, XLogP of 3.00, 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-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).