(2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C25H27Br2N3O6 — CID 161264388

About (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

(2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 161264388) has the molecular formula C25H27Br2N3O6 and a molecular weight of 625.31 g/mol. Its IUPAC name is (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• PubChem CID: 161264388
• Molecular Formula: C25H27Br2N3O6
• Molecular Weight: 625.31 g/mol
• Exact Mass: 623.03
• IUPAC Name: (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• SMILES: COC(=O)C(Cc1cc(Br)c(O)c(Br)c1)[C@H]1CC(N2CCc3ccccc3NC2=O)CCN1C(=O)O
• InChI: InChI=1S/C25H27Br2N3O6/c1-36-23(32)17(10-14-11-18(26)22(31)19(27)12-14)21-13-16(7-9-30(21)25(34)35)29-8-6-15-4-2-3-5-20(15)28-24(29)33/h2-5,11-12,16-17,21,31H,6-10,13H2,1H3,(H,28,33)(H,34,35)/t16?,17?,21-/m1/s1
• InChIKey: VCZBRFHHHNWZLE-MYKUNDNFSA-N
• XLogP: 4.85
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.31
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 161264388) is (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is COC(=O)C(Cc1cc(Br)c(O)c(Br)c1)[C@H]1CC(N2CCc3ccccc3NC2=O)CCN1C(=O)O.

What is the InChIKey of (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The InChIKey is VCZBRFHHHNWZLE-MYKUNDNFSA-N. The full InChI is InChI=1S/C25H27Br2N3O6/c1-36-23(32)17(10-14-11-18(26)22(31)19(27)12-14)21-13-16(7-9-30(21)25(34)35)29-8-6-15-4-2-3-5-20(15)28-24(29)33/h2-5,11-12,16-17,21,31H,6-10,13H2,1H3,(H,28,33)(H,34,35)/t16?,17?,21-/m1/s1.

What are the key properties of (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

(2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 625.31 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(3,5-dibromo-4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 161264388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).