(3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile

C142H160BrN11O29 — CID 167586193

About (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile

(3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile (PubChem CID 167586193) has the molecular formula C142H160BrN11O29 and a molecular weight of 2564.79 g/mol. Its IUPAC name is (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile
• PubChem CID: 167586193
• Molecular Formula: C142H160BrN11O29
• Molecular Weight: 2564.79 g/mol
• Exact Mass: 2562.06
• IUPAC Name: (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile
• SMILES: C=C(/C=N/C=C/C#N)CO.COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Br)cccc32)c(C)cc1CCC[C@@H](O)CC(=O)O.Cc1c(COc2ccc(CCC[C@@H](O)CC(O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(COc3ccc(CCC[C@@H](O)CC(=O)O)cc3)c2C)c1C.N#Cc1cncc(CO)c1
• InChI: InChI=1S/C47H51N3O9.C42H48BrN3O10.C39H47NO8.C7H6N2O.C7H8N2O/c1-30-17-38(25-50-26-40(52)20-47(55)56)45(58-27-35-18-34(22-48)23-49-24-35)21-44(30)59-29-37-9-6-12-43(32(37)3)42-11-5-8-36(31(42)2)28-57-41-15-13-33(14-16-41)7-4-10-39(51)19-46(53)54;1-23-17-24(7-4-8-26(47)19-37(49)50)40(53-2)45-39(23)55-35-15-13-30-28(9-5-11-32(30)35)29-10-6-12-33-31(29)14-16-36(33)56-42-34(43)18-25(41(46-42)54-3)21-44-22-27(48)20-38(51)52;1-26-30(25-48-34-16-12-28(13-17-34)6-3-8-31(41)22-38(43)44)7-4-10-36(26)37-11-5-9-35(27(37)2)29-14-18-33(19-15-29)47-21-20-40-24-32(42)23-39(45)46;8-2-6-1-7(5-10)4-9-3-6;1-7(6-10)5-9-4-2-3-8/h5-6,8-9,11-18,21,23-24,39-40,50-52H,4,7,10,19-20,25-29H2,1-3H3,(H,53,54)(H,55,56);5-6,9-12,17-18,26-27,35-36,44,47-48H,4,7-8,13-16,19-22H2,1-3H3,(H,49,50)(H,51,52);4-5,7,9-19,31-32,38,40-44H,3,6,8,20-25H2,1-2H3,(H,45,46);1,3-4,10H,5H2;2,4-5,10H,1,6H2/b;;;;4-2+,9-5+/t39-,40+;26-,27+,35+,36+;31-,32+;;/m111../s1
• InChIKey: HVJXCXLQQUSIES-CBDGLOJCSA-N
• XLogP: 20.31
• TPSA: 643.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 64
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2564.79
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile?

The IUPAC name of (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile (CID 167586193) is (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile.

What is the SMILES notation for (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile?

The canonical SMILES for (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile is C=C(/C=N/C=C/C#N)CO.COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Br)cccc32)c(C)cc1CCC[C@@H](O)CC(=O)O.Cc1c(COc2ccc(CCC[C@@H](O)CC(O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(COc3ccc(CCC[C@@H](O)CC(=O)O)cc3)c2C)c1C.N#Cc1cncc(CO)c1.

What is the InChIKey of (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile?

The InChIKey is HVJXCXLQQUSIES-CBDGLOJCSA-N. The full InChI is InChI=1S/C47H51N3O9.C42H48BrN3O10.C39H47NO8.C7H6N2O.C7H8N2O/c1-30-17-38(25-50-26-40(52)20-47(55)56)45(58-27-35-18-34(22-48)23-49-24-35)21-44(30)59-29-37-9-6-12-43(32(37)3)42-11-5-8-36(31(42)2)28-57-41-15-13-33(14-16-41)7-4-10-39(51)19-46(53)54;1-23-17-24(7-4-8-26(47)19-37(49)50)40(53-2)45-39(23)55-35-15-13-30-28(9-5-11-32(30)35)29-10-6-12-33-31(29)14-16-36(33)56-42-34(43)18-25(41(46-42)54-3)21-44-22-27(48)20-38(51)52;1-26-30(25-48-34-16-12-28(13-17-34)6-3-8-31(41)22-38(43)44)7-4-10-36(26)37-11-5-9-35(27(37)2)29-14-18-33(19-15-29)47-21-20-40-24-32(42)23-39(45)46;8-2-6-1-7(5-10)4-9-3-6;1-7(6-10)5-9-4-2-3-8/h5-6,8-9,11-18,21,23-24,39-40,50-52H,4,7,10,19-20,25-29H2,1-3H3,(H,53,54)(H,55,56);5-6,9-12,17-18,26-27,35-36,44,47-48H,4,7-8,13-16,19-22H2,1-3H3,(H,49,50)(H,51,52);4-5,7,9-19,31-32,38,40-44H,3,6,8,20-25H2,1-2H3,(H,45,46);1,3-4,10H,5H2;2,4-5,10H,1,6H2/b;;;;4-2+,9-5+/t39-,40+;26-,27+,35+,36+;31-,32+;;/m111../s1.

What are the key properties of (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile?

(3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile has a molecular weight of 2564.79 g/mol, XLogP of 20.31, 64 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-3-hydroxyhexanoic acid;(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3S)-3-hydroxy-4-[2-[4-[2-methyl-3-[2-methyl-3-[[4-[(4R)-4,6,6-trihydroxyhexyl]phenoxy]methyl]phenyl]phenyl]phenoxy]ethylamino]butanoic acid;(E)-3-[2-(hydroxymethyl)prop-2-enylideneamino]prop-2-enenitrile;5-(hydroxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 167586193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).