ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C40H53Br2N5O8 — CID 161124455

About ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 161124455) has the molecular formula C40H53Br2N5O8 and a molecular weight of 891.70 g/mol. Its IUPAC name is ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 161124455
• Molecular Formula: C40H53Br2N5O8
• Molecular Weight: 891.70 g/mol
• Exact Mass: 889.23
• IUPAC Name: ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)C(=O)N1CCC(C2CCN(C(=O)[C@H](C)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C24H32Br2N2O5.C16H21N3O3/c1-3-33-24(32)23(31)28-10-6-18(7-11-28)17-4-8-27(9-5-17)22(30)15(2)12-16-13-19(25)21(29)20(26)14-16;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h13-15,17-18,29H,3-12H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t15-;/m1./s1
• InChIKey: ULJJSWUSKZYDGZ-XFULWGLBSA-N
• XLogP: 6.44
• TPSA: 149.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 161124455) is ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)C(=O)N1CCC(C2CCN(C(=O)[C@H](C)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is ULJJSWUSKZYDGZ-XFULWGLBSA-N. The full InChI is InChI=1S/C24H32Br2N2O5.C16H21N3O3/c1-3-33-24(32)23(31)28-10-6-18(7-11-28)17-4-8-27(9-5-17)22(30)15(2)12-16-13-19(25)21(29)20(26)14-16;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h13-15,17-18,29H,3-12H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t15-;/m1./s1.

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

ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 891.70 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 161124455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).