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

C28H37N3O5 — CID 18011973

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

tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011973) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18011973
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1NC(=O)C(c1ccccc1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C28H37N3O5/c1-17-11-9-12-18(2)23(17)30-25(33)24(21-15-7-8-16-22(21)32)31(20-13-10-14-20)26(34)19(3)29-27(35)36-28(4,5)6/h7-9,11-12,15-16,19-20,24,32H,10,13-14H2,1-6H3,(H,29,35)(H,30,33)
• InChIKey: OAFMXVKFIPILBO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18011973) is tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccccc1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is OAFMXVKFIPILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-17-11-9-12-18(2)23(17)30-25(33)24(21-15-7-8-16-22(21)32)31(20-13-10-14-20)26(34)19(3)29-27(35)36-28(4,5)6/h7-9,11-12,15-16,19-20,24,32H,10,13-14H2,1-6H3,(H,29,35)(H,30,33).

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

tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).