tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H43N3O5 — CID 18216081

About tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216081) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216081
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1O
• InChI: InChI=1S/C34H43N3O5/c1-6-7-21-37(32(40)28(22-25-16-10-8-11-17-25)36-33(41)42-34(3,4)5)29(27-20-14-15-24(2)30(27)38)31(39)35-23-26-18-12-9-13-19-26/h8-20,28-29,38H,6-7,21-23H2,1-5H3,(H,35,39)(H,36,41)
• InChIKey: UGQJWOLROJTTIE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	5.82
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-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216081) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is UGQJWOLROJTTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-6-7-21-37(32(40)28(22-25-16-10-8-11-17-25)36-33(41)42-34(3,4)5)29(27-20-14-15-24(2)30(27)38)31(39)35-23-26-18-12-9-13-19-26/h8-20,28-29,38H,6-7,21-23H2,1-5H3,(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 573.73 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).