tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate

C33H57N3O4 — CID 18026262

About tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18026262) has the molecular formula C33H57N3O4 and a molecular weight of 559.84 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026262
• Molecular Formula: C33H57N3O4
• Molecular Weight: 559.84 g/mol
• Exact Mass: 559.43
• IUPAC Name: tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCCCC)c1ccc(C)cc1
• InChI: InChI=1S/C33H57N3O4/c1-9-12-14-15-16-18-24-36(31(38)28(26(5)11-3)35-32(39)40-33(6,7)8)29(27-21-19-25(4)20-22-27)30(37)34-23-17-13-10-2/h19-22,26,28-29H,9-18,23-24H2,1-8H3,(H,34,37)(H,35,39)
• InChIKey: RCJIWKMZMLIKFH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.84
LogP ≤ 5	7.47
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-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate (CID 18026262) is tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCCCC)c1ccc(C)cc1.

What is the InChIKey of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is RCJIWKMZMLIKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O4/c1-9-12-14-15-16-18-24-36(31(38)28(26(5)11-3)35-32(39)40-33(6,7)8)29(27-21-19-25(4)20-22-27)30(37)34-23-17-13-10-2/h19-22,26,28-29H,9-18,23-24H2,1-8H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 559.84 g/mol, XLogP of 7.47, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).