[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H48N6O8S — CID 59258382

About [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258382) has the molecular formula C36H48N6O8S and a molecular weight of 724.88 g/mol. Its IUPAC name is [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258382
• Molecular Formula: C36H48N6O8S
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.33
• IUPAC Name: [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: NS(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3ccc4c(c3)OCCO4)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C36H48N6O8S/c37-51(46,47)41-18-9-27(10-19-41)26-7-14-39(15-8-26)34(43)33(24-25-5-6-31-32(23-25)49-22-21-48-31)50-36(45)40-16-12-29(13-17-40)42-20-11-28-3-1-2-4-30(28)38-35(42)44/h1-6,23,26-27,29,33H,7-22,24H2,(H,38,44)(H2,37,46,47)/t33-/m1/s1
• InChIKey: YENOYPDDLYKGNY-MGBGTMOVSA-N
• XLogP: 3.21
• TPSA: 164.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258382) is [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is NS(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3ccc4c(c3)OCCO4)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is YENOYPDDLYKGNY-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H48N6O8S/c37-51(46,47)41-18-9-27(10-19-41)26-7-14-39(15-8-26)34(43)33(24-25-5-6-31-32(23-25)49-22-21-48-31)50-36(45)40-16-12-29(13-17-40)42-20-11-28-3-1-2-4-30(28)38-35(42)44/h1-6,23,26-27,29,33H,7-22,24H2,(H,38,44)(H2,37,46,47)/t33-/m1/s1.

What are the key properties of [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 724.88 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).