2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate

C38H50FN5O5S — CID 170605883

About 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate

2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate (PubChem CID 170605883) has the molecular formula C38H50FN5O5S and a molecular weight of 707.91 g/mol. Its IUPAC name is 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate
• PubChem CID: 170605883
• Molecular Formula: C38H50FN5O5S
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.35
• IUPAC Name: 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate
• SMILES: CC1CC2CC(C)(NC(=O)OCCOCCNS(=O)c3cccc4c(N(C)C)cccc34)CC(NCC(=O)N3Cc4ccc(F)cc4C3)(C1)C2
• InChI: InChI=1S/C38H50FN5O5S/c1-26-17-27-20-37(2,25-38(19-26,21-27)40-22-35(45)44-23-28-11-12-30(39)18-29(28)24-44)42-36(46)49-16-15-48-14-13-41-50(47)34-10-6-7-31-32(34)8-5-9-33(31)43(3)4/h5-12,18,26-27,40-41H,13-17,19-25H2,1-4H3,(H,42,46)
• InChIKey: GUCVQQLGLOZKLO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate?

The IUPAC name of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate (CID 170605883) is 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate.

What is the SMILES notation for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate?

The canonical SMILES for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate is CC1CC2CC(C)(NC(=O)OCCOCCNS(=O)c3cccc4c(N(C)C)cccc34)CC(NCC(=O)N3Cc4ccc(F)cc4C3)(C1)C2.

What is the InChIKey of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate?

The InChIKey is GUCVQQLGLOZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50FN5O5S/c1-26-17-27-20-37(2,25-38(19-26,21-27)40-22-35(45)44-23-28-11-12-30(39)18-29(28)24-44)42-36(46)49-16-15-48-14-13-41-50(47)34-10-6-7-31-32(34)8-5-9-33(31)43(3)4/h5-12,18,26-27,40-41H,13-17,19-25H2,1-4H3,(H,42,46).

What are the key properties of 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate?

2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate has a molecular weight of 707.91 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate is sourced from PubChem (CID 170605883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).