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

C35H47N9O6S — CID 59258016

About [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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 59258016) has the molecular formula C35H47N9O6S and a molecular weight of 721.89 g/mol. Its IUPAC name is [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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: 59258016
• Molecular Formula: C35H47N9O6S
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.34
• IUPAC Name: [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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(N3CCN(S(C)(=O)=O)CC3)CC2)cc2n[nH]nc12
• InChI: InChI=1S/C35H47N9O6S/c1-24-21-25(22-30-32(24)38-39-37-30)23-31(33(45)41-12-8-27(9-13-41)40-17-19-43(20-18-40)51(2,48)49)50-35(47)42-14-10-28(11-15-42)44-16-7-26-5-3-4-6-29(26)36-34(44)46/h3-6,21-22,27-28,31H,7-20,23H2,1-2H3,(H,36,46)(H,37,38,39)/t31-/m1/s1
• InChIKey: PDURPQKPXDEOGJ-WJOKGBTCSA-N
• XLogP: 2.44
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258016) is [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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(N3CCN(S(C)(=O)=O)CC3)CC2)cc2n[nH]nc12.

What is the InChIKey of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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 PDURPQKPXDEOGJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H47N9O6S/c1-24-21-25(22-30-32(24)38-39-37-30)23-31(33(45)41-12-8-27(9-13-41)40-17-19-43(20-18-40)51(2,48)49)50-35(47)42-14-10-28(11-15-42)44-16-7-26-5-3-4-6-29(26)36-34(44)46/h3-6,21-22,27-28,31H,7-20,23H2,1-2H3,(H,36,46)(H,37,38,39)/t31-/m1/s1.

What are the key properties of [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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-(4-methylsulfonylpiperazin-1-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 721.89 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-1-[4-(4-methylsulfonylpiperazin-1-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 59258016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).