(3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid

C230H253Cl6N19O48 — CID 159988775

IUPAC(3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESC=CCOC(=O)[C@H]1CCN[C@H]1c1cc(Cl)c(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)nc1OC.COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNCC(=O)O.Cc1c(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1c(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)c1C
InChIInChI=1S/C41H44Cl2N4O8.2C38H40Cl2N4O8.2C38H44N2O8.C37H41N3O8/c1-6-17-53-41(50)29-14-16-45-35(29)31-19-33(43)39(47-37(31)52-5)55-21-25-10-8-12-27(23(25)3)26-11-7-9-24(22(26)2)20-54-38-32(42)18-30(36(46-38)51-4)34-28(40(48)49)13-15-44-34;2*1-19-21(17-51-35-29(39)15-27(33(43-35)49-3)31-25(37(45)46)11-13-41-31)7-5-9-23(19)24-10-6-8-22(20(24)2)18-52-36-30(40)16-28(34(44-36)50-4)32-26(38(47)48)12-14-42-32;2*1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46;1-23-28(24-9-12-27(13-10-24)47-18-17-38-21-26(41)19-35(42)43)5-3-6-29(23)30-7-4-8-32-31(30)14-15-33(32)48-34-16-11-25(37(40-34)46-2)20-39-22-36(44)45/h6-12,18-19,28-29,34-35,44-45H,1,13-17,20-21H2,2-5H3,(H,48,49);2*5-10,15-16,25-26,31-32,41-42H,11-14,17-18H2,1-4H3,(H,45,46)(H,47,48);2*3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46);3-13,16,26,33,38-39,41H,14-15,17-22H2,1-2H3,(H,42,43)(H,44,45)/t28-,29-,34+,35+;2*25-,26-,31+,32+;2*29-,30-;26-,33-/m000100/s1
InChIKeyOGRDIUVNCDILET-PKISLLIXSA-N
MW4264.36 g/mol
LogP35.39
Rot. Bonds96

About (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid

(3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 159988775) has the molecular formula C230H253Cl6N19O48 and a molecular weight of 4264.36 g/mol. Its IUPAC name is (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID159988775
Molecular FormulaC230H253Cl6N19O48
Molecular Weight4264.36 g/mol
Exact Mass4258.61
IUPAC Name(3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESC=CCOC(=O)[C@H]1CCN[C@H]1c1cc(Cl)c(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)nc1OC.COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNCC(=O)O.Cc1c(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1c(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)c1C
InChIInChI=1S/C41H44Cl2N4O8.2C38H40Cl2N4O8.2C38H44N2O8.C37H41N3O8/c1-6-17-53-41(50)29-14-16-45-35(29)31-19-33(43)39(47-37(31)52-5)55-21-25-10-8-12-27(23(25)3)26-11-7-9-24(22(26)2)20-54-38-32(42)18-30(36(46-38)51-4)34-28(40(48)49)13-15-44-34;2*1-19-21(17-51-35-29(39)15-27(33(43-35)49-3)31-25(37(45)46)11-13-41-31)7-5-9-23(19)24-10-6-8-22(20(24)2)18-52-36-30(40)16-28(34(44-36)50-4)32-26(38(47)48)12-14-42-32;2*1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46;1-23-28(24-9-12-27(13-10-24)47-18-17-38-21-26(41)19-35(42)43)5-3-6-29(23)30-7-4-8-32-31(30)14-15-33(32)48-34-16-11-25(37(40-34)46-2)20-39-22-36(44)45/h6-12,18-19,28-29,34-35,44-45H,1,13-17,20-21H2,2-5H3,(H,48,49);2*5-10,15-16,25-26,31-32,41-42H,11-14,17-18H2,1-4H3,(H,45,46)(H,47,48);2*3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46);3-13,16,26,33,38-39,41H,14-15,17-22H2,1-2H3,(H,42,43)(H,44,45)/t28-,29-,34+,35+;2*25-,26-,31+,32+;2*29-,30-;26-,33-/m000100/s1
InChIKeyOGRDIUVNCDILET-PKISLLIXSA-N
XLogP35.39
TPSA947.71 Ų
H-Bond Donors28
H-Bond Acceptors56
Rotatable Bonds96
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004264.36
LogP ≤ 535.39
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1056

Analyze (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361627
(3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 167160380
(3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135360806
(3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
CID 160982863
(2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid
CID 135361342
4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135360943
(3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid
CID 159429773
4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-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-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 175753102
4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
CID 167160179
(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-cyclopropyl-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-cyclopropyl-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 163918620
(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
4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 167159905

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid (CID 159988775) is (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid is C=CCOC(=O)[C@H]1CCN[C@H]1c1cc(Cl)c(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)nc1OC.COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNCC(=O)O.Cc1c(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1c(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)c1C.
What is the InChIKey of (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OGRDIUVNCDILET-PKISLLIXSA-N. The full InChI is InChI=1S/C41H44Cl2N4O8.2C38H40Cl2N4O8.2C38H44N2O8.C37H41N3O8/c1-6-17-53-41(50)29-14-16-45-35(29)31-19-33(43)39(47-37(31)52-5)55-21-25-10-8-12-27(23(25)3)26-11-7-9-24(22(26)2)20-54-38-32(42)18-30(36(46-38)51-4)34-28(40(48)49)13-15-44-34;2*1-19-21(17-51-35-29(39)15-27(33(43-35)49-3)31-25(37(45)46)11-13-41-31)7-5-9-23(19)24-10-6-8-22(20(24)2)18-52-36-30(40)16-28(34(44-36)50-4)32-26(38(47)48)12-14-42-32;2*1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46;1-23-28(24-9-12-27(13-10-24)47-18-17-38-21-26(41)19-35(42)43)5-3-6-29(23)30-7-4-8-32-31(30)14-15-33(32)48-34-16-11-25(37(40-34)46-2)20-39-22-36(44)45/h6-12,18-19,28-29,34-35,44-45H,1,13-17,20-21H2,2-5H3,(H,48,49);2*5-10,15-16,25-26,31-32,41-42H,11-14,17-18H2,1-4H3,(H,45,46)(H,47,48);2*3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46);3-13,16,26,33,38-39,41H,14-15,17-22H2,1-2H3,(H,42,43)(H,44,45)/t28-,29-,34+,35+;2*25-,26-,31+,32+;2*29-,30-;26-,33-/m000100/s1.
What are the key properties of (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?
(3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 4264.36 g/mol, XLogP of 35.39, 96 rotatable bonds, 28 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid;bis((2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid);(2R,3S)-2-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2R,3S)-3-prop-2-enoxycarbonylpyrrolidin-2-yl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159988775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).