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

C26H29Br2N3O5 — CID 67302202

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

[(2R)-3-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67302202) has the molecular formula C26H29Br2N3O5 and a molecular weight of 623.34 g/mol. Its IUPAC name is [(2R)-3-(3,4-dibromophenyl)-1-ethoxy-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-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67302202
• Molecular Formula: C26H29Br2N3O5
• Molecular Weight: 623.34 g/mol
• Exact Mass: 621.05
• IUPAC Name: [(2R)-3-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](Cc1ccc(Br)c(Br)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C26H29Br2N3O5/c1-2-35-24(32)23(16-17-7-8-20(27)21(28)15-17)36-26(34)30-12-10-19(11-13-30)31-14-9-18-5-3-4-6-22(18)29-25(31)33/h3-8,15,19,23H,2,9-14,16H2,1H3,(H,29,33)/t23-/m1/s1
• InChIKey: BVLVCWHHNMWYPW-HSZRJFAPSA-N
• XLogP: 5.38
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.34
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dibromophenyl)-1-ethoxy-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-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67302202) is [(2R)-3-(3,4-dibromophenyl)-1-ethoxy-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-(3,4-dibromophenyl)-1-ethoxy-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-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)[C@@H](Cc1ccc(Br)c(Br)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is BVLVCWHHNMWYPW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29Br2N3O5/c1-2-35-24(32)23(16-17-7-8-20(27)21(28)15-17)36-26(34)30-12-10-19(11-13-30)31-14-9-18-5-3-4-6-22(18)29-25(31)33/h3-8,15,19,23H,2,9-14,16H2,1H3,(H,29,33)/t23-/m1/s1.

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

[(2R)-3-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 623.34 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67302202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).