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

C35H41N3O6 — CID 67273339

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

[(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67273339) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is [(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-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-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67273339
• Molecular Formula: C35H41N3O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.30
• IUPAC Name: [(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)OC)cc(C)c1OCc1ccccc1
• InChI: InChI=1S/C35H41N3O6/c1-4-27-21-26(20-24(2)32(27)43-23-25-10-6-5-7-11-25)22-31(33(39)42-3)44-35(41)37-17-15-29(16-18-37)38-19-14-28-12-8-9-13-30(28)36-34(38)40/h5-13,20-21,29,31H,4,14-19,22-23H2,1-3H3,(H,36,40)/t31-/m1/s1
• InChIKey: VYTUHLWHUJCMJV-WJOKGBTCSA-N
• XLogP: 5.91
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-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-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67273339) is [(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-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-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-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-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)OC)cc(C)c1OCc1ccccc1.

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

The InChIKey is VYTUHLWHUJCMJV-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-4-27-21-26(20-24(2)32(27)43-23-25-10-6-5-7-11-25)22-31(33(39)42-3)44-35(41)37-17-15-29(16-18-37)38-19-14-28-12-8-9-13-30(28)36-34(38)40/h5-13,20-21,29,31H,4,14-19,22-23H2,1-3H3,(H,36,40)/t31-/m1/s1.

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

[(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-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 599.73 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)-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 67273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).