[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H47Br2N7O7 — CID 11849036

About [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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 11849036) has the molecular formula C36H47Br2N7O7 and a molecular weight of 849.62 g/mol. Its IUPAC name is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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: 11849036
• Molecular Formula: C36H47Br2N7O7
• Molecular Weight: 849.62 g/mol
• Exact Mass: 847.19
• IUPAC Name: [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CONC(=O)CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C36H47Br2N7O7/c1-51-40-32(46)23-41-16-18-42(19-17-41)26-7-11-43(12-8-26)34(48)31(22-24-20-28(37)33(47)29(38)21-24)52-36(50)44-13-9-27(10-14-44)45-15-6-25-4-2-3-5-30(25)39-35(45)49/h2-5,20-21,26-27,31,47H,6-19,22-23H2,1H3,(H,39,49)(H,40,46)/t31-/m1/s1
• InChIKey: ROVSQJHFZNADHZ-WJOKGBTCSA-N
• XLogP: 3.81
• TPSA: 147.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11849036) is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CONC(=O)CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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 ROVSQJHFZNADHZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H47Br2N7O7/c1-51-40-32(46)23-41-16-18-42(19-17-41)26-7-11-43(12-8-26)34(48)31(22-24-20-28(37)33(47)29(38)21-24)52-36(50)44-13-9-27(10-14-44)45-15-6-25-4-2-3-5-30(25)39-35(45)49/h2-5,20-21,26-27,31,47H,6-19,22-23H2,1H3,(H,39,49)(H,40,46)/t31-/m1/s1.

What are the key properties of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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 849.62 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-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 11849036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).