tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H53N3O4 — CID 18217250

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217250) has the molecular formula C36H53N3O4 and a molecular weight of 591.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217250
• Molecular Formula: C36H53N3O4
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.40
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1C
• InChI: InChI=1S/C36H53N3O4/c1-7-8-9-16-24-39(34(41)31(25-28-19-12-10-13-20-28)38-35(42)43-36(4,5)6)32(30-23-17-18-26(2)27(30)3)33(40)37-29-21-14-11-15-22-29/h10,12-13,17-20,23,29,31-32H,7-9,11,14-16,21-22,24-25H2,1-6H3,(H,37,40)(H,38,42)
• InChIKey: IYVPDFOSZWAYKY-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217250) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is IYVPDFOSZWAYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O4/c1-7-8-9-16-24-39(34(41)31(25-28-19-12-10-13-20-28)38-35(42)43-36(4,5)6)32(30-23-17-18-26(2)27(30)3)33(40)37-29-21-14-11-15-22-29/h10,12-13,17-20,23,29,31-32H,7-9,11,14-16,21-22,24-25H2,1-6H3,(H,37,40)(H,38,42).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 591.84 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).