tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H49N3O4 — CID 18216500

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216500) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216500
• Molecular Formula: C34H49N3O4
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.37
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C
• InChI: InChI=1S/C34H49N3O4/c1-6-7-16-23-37(30(28-22-15-14-17-25(28)2)31(38)35-27-20-12-9-13-21-27)32(39)29(24-26-18-10-8-11-19-26)36-33(40)41-34(3,4)5/h8,10-11,14-15,17-19,22,27,29-30H,6-7,9,12-13,16,20-21,23-24H2,1-5H3,(H,35,38)(H,36,40)
• InChIKey: OFKHCNSTKDZFSP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.64
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-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216500) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C.

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

The InChIKey is OFKHCNSTKDZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O4/c1-6-7-16-23-37(30(28-22-15-14-17-25(28)2)31(38)35-27-20-12-9-13-21-27)32(39)29(24-26-18-10-8-11-19-26)36-33(40)41-34(3,4)5/h8,10-11,14-15,17-19,22,27,29-30H,6-7,9,12-13,16,20-21,23-24H2,1-5H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 563.78 g/mol, XLogP of 6.64, 12 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-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).