[(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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

C37H50N6O8S — CID 59258461

About [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 59258461) has the molecular formula C37H50N6O8S and a molecular weight of 738.91 g/mol. Its IUPAC name is [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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: 59258461
• Molecular Formula: C37H50N6O8S
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.34
• IUPAC Name: [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(S(N)(=O)=O)CC3)CC2)cc2c1OCCO2
• InChI: InChI=1S/C37H50N6O8S/c1-25-22-26(23-32-34(25)50-21-20-49-32)24-33(35(44)40-13-6-27(7-14-40)28-8-17-42(18-9-28)52(38,47)48)51-37(46)41-15-11-30(12-16-41)43-19-10-29-4-2-3-5-31(29)39-36(43)45/h2-5,22-23,27-28,30,33H,6-21,24H2,1H3,(H,39,45)(H2,38,47,48)/t33-/m1/s1
• InChIKey: PSMKMPTWUWWCLL-MGBGTMOVSA-N
• XLogP: 3.52
• TPSA: 164.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 59258461) is [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(S(N)(=O)=O)CC3)CC2)cc2c1OCCO2.

What is the InChIKey of [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 PSMKMPTWUWWCLL-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H50N6O8S/c1-25-22-26(23-32-34(25)50-21-20-49-32)24-33(35(44)40-13-6-27(7-14-40)28-8-17-42(18-9-28)52(38,47)48)51-37(46)41-15-11-30(12-16-41)43-19-10-29-4-2-3-5-31(29)39-36(43)45/h2-5,22-23,27-28,30,33H,6-21,24H2,1H3,(H,39,45)(H2,38,47,48)/t33-/m1/s1.

What are the key properties of [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 738.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 59258461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).