tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate

C27H45N3O4 — CID 18019241

About tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019241) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
• PubChem CID: 18019241
• Molecular Formula: C27H45N3O4
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.34
• IUPAC Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C27H45N3O4/c1-9-11-12-14-30(23(31)18-28-26(33)34-27(6,7)8)24(25(32)29-21(5)13-10-2)22-16-19(3)15-20(4)17-22/h15-17,21,24H,9-14,18H2,1-8H3,(H,28,33)(H,29,32)
• InChIKey: RFXGHUJYEOZUPK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	5.19
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-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019241) is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

The InChIKey is RFXGHUJYEOZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-9-11-12-14-30(23(31)18-28-26(33)34-27(6,7)8)24(25(32)29-21(5)13-10-2)22-16-19(3)15-20(4)17-22/h15-17,21,24H,9-14,18H2,1-8H3,(H,28,33)(H,29,32).

What are the key properties of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).