5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile

C51H51Br2N5O8 — CID 161308813

About 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 161308813) has the molecular formula C51H51Br2N5O8 and a molecular weight of 1021.80 g/mol. Its IUPAC name is 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 161308813
• Molecular Formula: C51H51Br2N5O8
• Molecular Weight: 1021.80 g/mol
• Exact Mass: 1019.21
• IUPAC Name: 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CO)cc2Br)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CO)cc2Br)c1C
• InChI: InChI=1S/C51H51Br2N5O8/c1-32-39(30-65-50-16-48(63-28-36-12-34(18-54)20-56-22-36)38(14-46(50)52)6-3-9-42(61)26-59)7-4-10-44(32)45-11-5-8-40(33(45)2)31-66-51-17-49(64-29-37-13-35(19-55)21-57-23-37)41(15-47(51)53)24-58-25-43(62)27-60/h4-5,7-8,10-17,20-23,42-43,58-62H,3,6,9,24-31H2,1-2H3/t42-,43-/m1/s1
• InChIKey: VIPODFHJSZWYSL-OCQXTOTRSA-N
• XLogP: 8.46
• TPSA: 203.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.80
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 161308813) is 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CO)cc2Br)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CO)cc2Br)c1C.

What is the InChIKey of 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VIPODFHJSZWYSL-OCQXTOTRSA-N. The full InChI is InChI=1S/C51H51Br2N5O8/c1-32-39(30-65-50-16-48(63-28-36-12-34(18-54)20-56-22-36)38(14-46(50)52)6-3-9-42(61)26-59)7-4-10-44(32)45-11-5-8-40(33(45)2)31-66-51-17-49(64-29-37-13-35(19-55)21-57-23-37)41(15-47(51)53)24-58-25-43(62)27-60/h4-5,7-8,10-17,20-23,42-43,58-62H,3,6,9,24-31H2,1-2H3/t42-,43-/m1/s1.

What are the key properties of 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 1021.80 g/mol, XLogP of 8.46, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161308813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).