[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C33H42Br2N6O5 — CID 25008981

About [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 25008981) has the molecular formula C33H42Br2N6O5 and a molecular weight of 762.54 g/mol. Its IUPAC name is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 25008981
• Molecular Formula: C33H42Br2N6O5
• Molecular Weight: 762.54 g/mol
• Exact Mass: 760.16
• IUPAC Name: [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(O[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C33H42Br2N6O5/c34-26-19-22(20-27(35)30(26)42)21-29(31(43)39-17-15-38(16-18-39)24-5-10-36-11-6-24)46-33(45)40-12-8-25(9-13-40)41-14-7-23-3-1-2-4-28(23)37-32(41)44/h1-4,19-20,24-25,29,36,42H,5-18,21H2,(H,37,44)/t29-/m1/s1
• InChIKey: FSHGBGYQTNFDFZ-GDLZYMKVSA-N
• XLogP: 4.42
• TPSA: 117.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 25008981) is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-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-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is FSHGBGYQTNFDFZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H42Br2N6O5/c34-26-19-22(20-27(35)30(26)42)21-29(31(43)39-17-15-38(16-18-39)24-5-10-36-11-6-24)46-33(45)40-12-8-25(9-13-40)41-14-7-23-3-1-2-4-28(23)37-32(41)44/h1-4,19-20,24-25,29,36,42H,5-18,21H2,(H,37,44)/t29-/m1/s1.

What are the key properties of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 762.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25008981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).