tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H43N3O6 — CID 18023539

About tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023539) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18023539
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1O
• InChI: InChI=1S/C31H43N3O6/c1-8-19(2)25(33-30(38)40-31(4,5)6)29(37)34(22-12-10-13-22)26(24-14-9-11-20(3)27(24)35)28(36)32-21-15-17-23(39-7)18-16-21/h9,11,14-19,22,25-26,35H,8,10,12-13H2,1-7H3,(H,32,36)(H,33,38)
• InChIKey: CKOBRDRYYBHTAA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
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-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023539) is tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CKOBRDRYYBHTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-8-19(2)25(33-30(38)40-31(4,5)6)29(37)34(22-12-10-13-22)26(24-14-9-11-20(3)27(24)35)28(36)32-21-15-17-23(39-7)18-16-21/h9,11,14-19,22,25-26,35H,8,10,12-13H2,1-7H3,(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 553.70 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).