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

C30H40N4O6 — CID 18063273

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

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063273) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclobutyl-[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-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063273
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1NC(=O)C(c1ccccc1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C30H40N4O6/c1-18-10-8-11-19(2)25(18)33-27(37)26(21-14-6-7-15-23(21)35)34(20-12-9-13-20)28(38)22(16-17-24(31)36)32-29(39)40-30(3,4)5/h6-8,10-11,14-15,20,22,26,35H,9,12-13,16-17H2,1-5H3,(H2,31,36)(H,32,39)(H,33,37)
• InChIKey: AJRRSHBPXKILEG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.23
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-[cyclobutyl-[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-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063273) is tert-butyl N-[5-amino-1-[cyclobutyl-[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-[cyclobutyl-[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-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccccc1O)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is AJRRSHBPXKILEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-18-10-8-11-19(2)25(18)33-27(37)26(21-14-6-7-15-23(21)35)34(20-12-9-13-20)28(38)22(16-17-24(31)36)32-29(39)40-30(3,4)5/h6-8,10-11,14-15,20,22,26,35H,9,12-13,16-17H2,1-5H3,(H2,31,36)(H,32,39)(H,33,37).

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

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 4.23, 10 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-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).