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

C24H35N3O4 — CID 18015822

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

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015822) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate
• PubChem CID: 18015822
• Molecular Formula: C24H35N3O4
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.26
• IUPAC Name: tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate
• SMILES: C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C24H35N3O4/c1-8-10-11-12-25-22(29)21(19-14-17(3)13-18(4)15-19)27(9-2)20(28)16-26-23(30)31-24(5,6)7/h2,13-15,21H,8,10-12,16H2,1,3-7H3,(H,25,29)(H,26,30)
• InChIKey: FDNBKUFXNXFRII-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015822) is tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cc(C)cc(C)c1.

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

The InChIKey is FDNBKUFXNXFRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-8-10-11-12-25-22(29)21(19-14-17(3)13-18(4)15-19)27(9-2)20(28)16-26-23(30)31-24(5,6)7/h2,13-15,21H,8,10-12,16H2,1,3-7H3,(H,25,29)(H,26,30).

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

tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 3.59, 9 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-(pentylamino)ethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).