[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H48N8O6S — CID 59258120

About [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258120) has the molecular formula C36H48N8O6S and a molecular weight of 720.90 g/mol. Its IUPAC name is [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258120
• Molecular Formula: C36H48N8O6S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.34
• IUPAC Name: [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-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(C)(=O)=O)CC3)CC2)cc2n[nH]nc12
• InChI: InChI=1S/C36H48N8O6S/c1-24-21-25(22-31-33(24)39-40-38-31)23-32(34(45)41-14-7-26(8-15-41)27-9-18-43(19-10-27)51(2,48)49)50-36(47)42-16-12-29(13-17-42)44-20-11-28-5-3-4-6-30(28)37-35(44)46/h3-6,21-22,26-27,29,32H,7-20,23H2,1-2H3,(H,37,46)(H,38,39,40)/t32-/m1/s1
• InChIKey: IDNBOFHCQSDJQA-JGCGQSQUSA-N
• XLogP: 3.78
• TPSA: 161.14 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	720.90
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258120) is [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-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-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-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(C)(=O)=O)CC3)CC2)cc2n[nH]nc12.

What is the InChIKey of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is IDNBOFHCQSDJQA-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H48N8O6S/c1-24-21-25(22-31-33(24)39-40-38-31)23-32(34(45)41-14-7-26(8-15-41)27-9-18-43(19-10-27)51(2,48)49)50-36(47)42-16-12-29(13-17-42)44-20-11-28-5-3-4-6-30(28)37-35(44)46/h3-6,21-22,26-27,29,32H,7-20,23H2,1-2H3,(H,37,46)(H,38,39,40)/t32-/m1/s1.

What are the key properties of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 720.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).