2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate

C37H46FN5O6S — CID 174307716

About 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate

2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate (PubChem CID 174307716) has the molecular formula C37H46FN5O6S and a molecular weight of 707.87 g/mol. Its IUPAC name is 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate
• PubChem CID: 174307716
• Molecular Formula: C37H46FN5O6S
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.32
• IUPAC Name: 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)cccc12
• InChI: InChI=1S/C37H46FN5O6S/c1-42(2)32-7-3-6-31-30(32)5-4-8-33(31)50(46,47)40-11-12-48-13-14-49-35(45)41-37-19-25-15-26(20-37)18-36(17-25,24-37)39-21-34(44)43-22-27-9-10-29(38)16-28(27)23-43/h3-10,16,25-26,39-40H,11-15,17-24H2,1-2H3,(H,41,45)
• InChIKey: WFCLJELYXOZXJF-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate?

The IUPAC name of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate (CID 174307716) is 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate.

What is the SMILES notation for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate?

The canonical SMILES for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate is CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)cccc12.

What is the InChIKey of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate?

The InChIKey is WFCLJELYXOZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN5O6S/c1-42(2)32-7-3-6-31-30(32)5-4-8-33(31)50(46,47)40-11-12-48-13-14-49-35(45)41-37-19-25-15-26(20-37)18-36(17-25,24-37)39-21-34(44)43-22-27-9-10-29(38)16-28(27)23-43/h3-10,16,25-26,39-40H,11-15,17-24H2,1-2H3,(H,41,45).

What are the key properties of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate?

2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate has a molecular weight of 707.87 g/mol, XLogP of 4.29, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate is sourced from PubChem (CID 174307716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).