tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H55N3O4 — CID 18048298

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048298) has the molecular formula C33H55N3O4 and a molecular weight of 557.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048298
• Molecular Formula: C33H55N3O4
• Molecular Weight: 557.82 g/mol
• Exact Mass: 557.42
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(CC)cc1
• InChI: InChI=1S/C33H55N3O4/c1-8-10-11-15-22-36(31(38)28(23-24(3)4)35-32(39)40-33(5,6)7)29(26-20-18-25(9-2)19-21-26)30(37)34-27-16-13-12-14-17-27/h18-21,24,27-29H,8-17,22-23H2,1-7H3,(H,34,37)(H,35,39)
• InChIKey: STIZKBQSBOUZQC-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	7.09
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-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048298) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(CC)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is STIZKBQSBOUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O4/c1-8-10-11-15-22-36(31(38)28(23-24(3)4)35-32(39)40-33(5,6)7)29(26-20-18-25(9-2)19-21-26)30(37)34-27-16-13-12-14-17-27/h18-21,24,27-29H,8-17,22-23H2,1-7H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 557.82 g/mol, XLogP of 7.09, 14 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-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).