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

C40H42Br2F6N4O10 — CID 135361602

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

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361602) has the molecular formula C40H42Br2F6N4O10 and a molecular weight of 1012.59 g/mol. Its IUPAC name is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361602
• Molecular Formula: C40H42Br2F6N4O10
• Molecular Weight: 1012.59 g/mol
• Exact Mass: 1010.12
• IUPAC Name: 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2nc(OCC(F)(F)F)c(CNCC(O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(F)(F)F)c(CNCC(O)CC(=O)O)cc2Br)c1C
• InChI: InChI=1S/C40H42Br2F6N4O10/c1-21-23(17-59-37-31(41)9-25(13-49-15-27(53)11-33(55)56)35(51-37)61-19-39(43,44)45)5-3-7-29(21)30-8-4-6-24(22(30)2)18-60-38-32(42)10-26(14-50-16-28(54)12-34(57)58)36(52-38)62-20-40(46,47)48/h3-10,27-28,49-50,53-54H,11-20H2,1-2H3,(H,55,56)(H,57,58)
• InChIKey: SSEOBTWIWLWZIP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361602) is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2nc(OCC(F)(F)F)c(CNCC(O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(F)(F)F)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-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is SSEOBTWIWLWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Br2F6N4O10/c1-21-23(17-59-37-31(41)9-25(13-49-15-27(53)11-33(55)56)35(51-37)61-19-39(43,44)45)5-3-7-29(21)30-8-4-6-24(22(30)2)18-60-38-32(42)10-26(14-50-16-28(54)12-34(57)58)36(52-38)62-20-40(46,47)48/h3-10,27-28,49-50,53-54H,11-20H2,1-2H3,(H,55,56)(H,57,58).

What are the key properties of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 1012.59 g/mol, XLogP of 7.18, 23 rotatable bonds, 6 hydrogen bond donors, and 12 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-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).