tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate

C28H39N3O8S — CID 90763271

About tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate

tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate (PubChem CID 90763271) has the molecular formula C28H39N3O8S and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate
• PubChem CID: 90763271
• Molecular Formula: C28H39N3O8S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.25
• IUPAC Name: tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate
• SMILES: CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Oc1ncc(NC(=O)OC(C)(C)C)cc1C
• InChI: InChI=1S/C28H39N3O8S/c1-7-8-9-16-40(34,35)31-25(32)13-11-21-10-12-23(37-15-14-36-6)18-24(21)38-26-20(2)17-22(19-29-26)30-27(33)39-28(3,4)5/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,30,33)(H,31,32)
• InChIKey: MLGPDHDDQVLPHY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate (CID 90763271) is tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate is CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Oc1ncc(NC(=O)OC(C)(C)C)cc1C.

What is the InChIKey of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?

The InChIKey is MLGPDHDDQVLPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O8S/c1-7-8-9-16-40(34,35)31-25(32)13-11-21-10-12-23(37-15-14-36-6)18-24(21)38-26-20(2)17-22(19-29-26)30-27(33)39-28(3,4)5/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,30,33)(H,31,32).

What are the key properties of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?

tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate has a molecular weight of 577.70 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 90763271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).