tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate

C31H50N4O5 — CID 18065278

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065278) has the molecular formula C31H50N4O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065278
• Molecular Formula: C31H50N4O5
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.38
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C
• InChI: InChI=1S/C31H50N4O5/c1-6-7-8-14-21-35(29(38)25(19-20-26(32)36)34-30(39)40-31(3,4)5)27(24-18-13-12-15-22(24)2)28(37)33-23-16-10-9-11-17-23/h12-13,15,18,23,25,27H,6-11,14,16-17,19-21H2,1-5H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: VVCDWASNSRNDLS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065278) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is VVCDWASNSRNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O5/c1-6-7-8-14-21-35(29(38)25(19-20-26(32)36)34-30(39)40-31(3,4)5)27(24-18-13-12-15-22(24)2)28(37)33-23-16-10-9-11-17-23/h12-13,15,18,23,25,27H,6-11,14,16-17,19-21H2,1-5H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 558.76 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).