tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

C27H37N3O5 — CID 18017553

About tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18017553) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017553
• Molecular Formula: C27H37N3O5
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.27
• IUPAC Name: tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c1O
• InChI: InChI=1S/C27H37N3O5/c1-16(2)30(21(31)15-28-26(34)35-27(6,7)8)23(20-14-10-13-19(5)24(20)32)25(33)29-22-17(3)11-9-12-18(22)4/h9-14,16,23,32H,15H2,1-8H3,(H,28,34)(H,29,33)
• InChIKey: GPSXWPOKJRSVFO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	4.76
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-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (CID 18017553) is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c1O.

What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The InChIKey is GPSXWPOKJRSVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-16(2)30(21(31)15-28-26(34)35-27(6,7)8)23(20-14-10-13-19(5)24(20)32)25(33)29-22-17(3)11-9-12-18(22)4/h9-14,16,23,32H,15H2,1-8H3,(H,28,34)(H,29,33).

What are the key properties of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).