[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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

C38H53N7O7S — CID 59258401

About [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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 59258401) has the molecular formula C38H53N7O7S and a molecular weight of 751.95 g/mol. Its IUPAC name is [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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: 59258401
• Molecular Formula: C38H53N7O7S
• Molecular Weight: 751.95 g/mol
• Exact Mass: 751.37
• IUPAC Name: [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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)cc2c1N(C)CCO2
• InChI: InChI=1S/C38H53N7O7S/c1-26-23-27(24-33-35(26)41(2)21-22-51-33)25-34(36(46)42-14-7-28(8-15-42)29-9-18-44(19-10-29)53(39,49)50)52-38(48)43-16-12-31(13-17-43)45-20-11-30-5-3-4-6-32(30)40-37(45)47/h3-6,23-24,28-29,31,34H,7-22,25H2,1-2H3,(H,40,47)(H2,39,49,50)/t34-/m1/s1
• InChIKey: RJSITIPSNCTEIN-UUWRZZSWSA-N
• XLogP: 3.58
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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 59258401) is [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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)cc2c1N(C)CCO2.

What is the InChIKey of [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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 RJSITIPSNCTEIN-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H53N7O7S/c1-26-23-27(24-33-35(26)41(2)21-22-51-33)25-34(36(46)42-14-7-28(8-15-42)29-9-18-44(19-10-29)53(39,49)50)52-38(48)43-16-12-31(13-17-43)45-20-11-30-5-3-4-6-32(30)40-37(45)47/h3-6,23-24,28-29,31,34H,7-22,25H2,1-2H3,(H,40,47)(H2,39,49,50)/t34-/m1/s1.

What are the key properties of [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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 751.95 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-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 59258401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).