[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C27H33N3O6 — CID 68676750

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68676750) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-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-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68676750
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)[C@@H](Cc1cc(C)c(O)c(C)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C27H33N3O6/c1-17-14-19(15-18(2)24(17)31)16-23(25(32)35-3)36-27(34)29-11-9-21(10-12-29)30-13-8-20-6-4-5-7-22(20)28-26(30)33/h4-7,14-15,21,23,31H,8-13,16H2,1-3H3,(H,28,33)/t23-/m1/s1
• InChIKey: GCZQTDSGQLAJOZ-HSZRJFAPSA-N
• XLogP: 3.78
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-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-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68676750) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-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-3,5-dimethylphenyl)-1-methoxy-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-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)[C@@H](Cc1cc(C)c(O)c(C)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is GCZQTDSGQLAJOZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-17-14-19(15-18(2)24(17)31)16-23(25(32)35-3)36-27(34)29-11-9-21(10-12-29)30-13-8-20-6-4-5-7-22(20)28-26(30)33/h4-7,14-15,21,23,31H,8-13,16H2,1-3H3,(H,28,33)/t23-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68676750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).