4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C36H40Br2Cl2N4O8 — CID 167160107

IUPAC4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCCC(O)CNCc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCC(O)CC(=O)O)cc4Br)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C36H40Br2Cl2N4O8/c1-4-24(45)16-41-14-22-11-28(37)35(43-33(22)49-2)51-18-20-7-5-9-26(31(20)39)27-10-6-8-21(32(27)40)19-52-36-29(38)12-23(34(44-36)50-3)15-42-17-25(46)13-30(47)48/h5-12,24-25,41-42,45-46H,4,13-19H2,1-3H3,(H,47,48)
InChIKeyZQMJMYOWINZBBF-UHFFFAOYSA-N
MW887.45 g/mol
LogP6.94
Rot. Bonds20

About 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 167160107) has the molecular formula C36H40Br2Cl2N4O8 and a molecular weight of 887.45 g/mol. Its IUPAC name is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID167160107
Molecular FormulaC36H40Br2Cl2N4O8
Molecular Weight887.45 g/mol
Exact Mass884.06
IUPAC Name4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCCC(O)CNCc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCC(O)CC(=O)O)cc4Br)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C36H40Br2Cl2N4O8/c1-4-24(45)16-41-14-22-11-28(37)35(43-33(22)49-2)51-18-20-7-5-9-26(31(20)39)27-10-6-8-21(32(27)40)19-52-36-29(38)12-23(34(44-36)50-3)15-42-17-25(46)13-30(47)48/h5-12,24-25,41-42,45-46H,4,13-19H2,1-3H3,(H,47,48)
InChIKeyZQMJMYOWINZBBF-UHFFFAOYSA-N
XLogP6.94
TPSA164.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.45
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-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-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 167160107) is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is CCC(O)CNCc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCC(O)CC(=O)O)cc4Br)c3Cl)c2Cl)nc1OC.
What is the InChIKey of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is ZQMJMYOWINZBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2Cl2N4O8/c1-4-24(45)16-41-14-22-11-28(37)35(43-33(22)49-2)51-18-20-7-5-9-26(31(20)39)27-10-6-8-21(32(27)40)19-52-36-29(38)12-23(34(44-36)50-3)15-42-17-25(46)13-30(47)48/h5-12,24-25,41-42,45-46H,4,13-19H2,1-3H3,(H,47,48).
What are the key properties of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 887.45 g/mol, XLogP of 6.94, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167160107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).