[(2R)-3-(4-hydroxy-3-methylphenyl)-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

C36H49N5O7S — CID 163732722

About [(2R)-3-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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 163732722) has the molecular formula C36H49N5O7S and a molecular weight of 695.88 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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: 163732722
• Molecular Formula: C36H49N5O7S
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.34
• IUPAC Name: [(2R)-3-(4-hydroxy-3-methylphenyl)-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)ccc1O
• InChI: InChI=1S/C36H49N5O7S/c1-25-23-26(7-8-32(25)42)24-33(34(43)38-16-9-27(10-17-38)28-11-20-40(21-12-28)49(2,46)47)48-36(45)39-18-14-30(15-19-39)41-22-13-29-5-3-4-6-31(29)37-35(41)44/h3-8,23,27-28,30,33,42H,9-22,24H2,1-2H3,(H,37,44)/t33-/m1/s1
• InChIKey: LAZDDDNIXVOHBP-MGBGTMOVSA-N
• XLogP: 4.21
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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 163732722) is [(2R)-3-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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)ccc1O.

What is the InChIKey of [(2R)-3-(4-hydroxy-3-methylphenyl)-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 LAZDDDNIXVOHBP-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H49N5O7S/c1-25-23-26(7-8-32(25)42)24-33(34(43)38-16-9-27(10-17-38)28-11-20-40(21-12-28)49(2,46)47)48-36(45)39-18-14-30(15-19-39)41-22-13-29-5-3-4-6-31(29)37-35(41)44/h3-8,23,27-28,30,33,42H,9-22,24H2,1-2H3,(H,37,44)/t33-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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 695.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3-methylphenyl)-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 163732722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).