4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C44H52Br2N4O12 — CID 135361861

IUPAC4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2nc(OCC3COC3)c(CNCC(O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC3COC3)c(CNCC(O)CC(=O)O)cc2Br)c1C
InChIInChI=1S/C44H52Br2N4O12/c1-25-29(23-61-43-37(45)9-31(13-47-15-33(51)11-39(53)54)41(49-43)59-21-27-17-57-18-27)5-3-7-35(25)36-8-4-6-30(26(36)2)24-62-44-38(46)10-32(14-48-16-34(52)12-40(55)56)42(50-44)60-22-28-19-58-20-28/h3-10,27-28,33-34,47-48,51-52H,11-24H2,1-2H3,(H,53,54)(H,55,56)
InChIKeyRETPJQNNLIYNQT-UHFFFAOYSA-N
MW988.72 g/mol
LogP5.34
Rot. Bonds25

About 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361861) has the molecular formula C44H52Br2N4O12 and a molecular weight of 988.72 g/mol. Its IUPAC name is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID135361861
Molecular FormulaC44H52Br2N4O12
Molecular Weight988.72 g/mol
Exact Mass986.19
IUPAC Name4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(COc2nc(OCC3COC3)c(CNCC(O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC3COC3)c(CNCC(O)CC(=O)O)cc2Br)c1C
InChIInChI=1S/C44H52Br2N4O12/c1-25-29(23-61-43-37(45)9-31(13-47-15-33(51)11-39(53)54)41(49-43)59-21-27-17-57-18-27)5-3-7-35(25)36-8-4-6-30(26(36)2)24-62-44-38(46)10-32(14-48-16-34(52)12-40(55)56)42(50-44)60-22-28-19-58-20-28/h3-10,27-28,33-34,47-48,51-52H,11-24H2,1-2H3,(H,53,54)(H,55,56)
InChIKeyRETPJQNNLIYNQT-UHFFFAOYSA-N
XLogP5.34
TPSA220.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.72
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361861) is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2nc(OCC3COC3)c(CNCC(O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC3COC3)c(CNCC(O)CC(=O)O)cc2Br)c1C.
What is the InChIKey of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is RETPJQNNLIYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Br2N4O12/c1-25-29(23-61-43-37(45)9-31(13-47-15-33(51)11-39(53)54)41(49-43)59-21-27-17-57-18-27)5-3-7-35(25)36-8-4-6-30(26(36)2)24-62-44-38(46)10-32(14-48-16-34(52)12-40(55)56)42(50-44)60-22-28-19-58-20-28/h3-10,27-28,33-34,47-48,51-52H,11-24H2,1-2H3,(H,53,54)(H,55,56).
What are the key properties of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 988.72 g/mol, XLogP of 5.34, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).