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

C32H47N3O5 — CID 18048045

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

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048045) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048045
• Molecular Formula: C32H47N3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O
• InChI: InChI=1S/C32H47N3O5/c1-11-32(9,10)35(29(38)25(19-20(2)3)34-30(39)40-31(6,7)8)26(23-17-14-16-22(5)27(23)36)28(37)33-24-18-13-12-15-21(24)4/h12-18,20,25-26,36H,11,19H2,1-10H3,(H,33,37)(H,34,39)
• InChIKey: OSXBUJKHBGPOIS-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	6.65
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-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048045) is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O.

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

The InChIKey is OSXBUJKHBGPOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-11-32(9,10)35(29(38)25(19-20(2)3)34-30(39)40-31(6,7)8)26(23-17-14-16-22(5)27(23)36)28(37)33-24-18-13-12-15-21(24)4/h12-18,20,25-26,36H,11,19H2,1-10H3,(H,33,37)(H,34,39).

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

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).