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

C25H37N3O4S — CID 18055722

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

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055722) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055722
• Molecular Formula: C25H37N3O4S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.25
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C25H37N3O4S/c1-8-10-11-12-26-22(29)21(19-14-17(3)13-18(4)15-19)28(9-2)23(30)20(16-33)27-24(31)32-25(5,6)7/h2,13-15,20-21,33H,8,10-12,16H2,1,3-7H3,(H,26,29)(H,27,31)
• InChIKey: VULGKKLXYUZYKU-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055722) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

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

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

The InChIKey is VULGKKLXYUZYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-8-10-11-12-26-22(29)21(19-14-17(3)13-18(4)15-19)28(9-2)23(30)20(16-33)27-24(31)32-25(5,6)7/h2,13-15,20-21,33H,8,10-12,16H2,1,3-7H3,(H,26,29)(H,27,31).

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

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 475.66 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).