(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one

C178H179BrCl5F2N11O25 — CID 159566750

IUPAC(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC[C@@H]5CCC(=O)C5)c(OC)c4)c3Cl)c2Cl)cc(F)c1CCC[C@@H]1CCC(=O)N1.COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)C5)c(OC)c4)c3Cl)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(CNC[C@@H](O)CC(=O)O)c(-c3ccccc3)c2)c1C.Cc1c(COc2nc(OCc3cc(C#N)cc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)c1C
InChIInChI=1S/C51H50ClN3O8.C47H47BrN4O9.C40H40Cl2F2N2O4.C40H42Cl2N2O4/c1-32-40(31-63-49-24-48(62-30-35-19-34(25-53)26-54-27-35)38(21-47(49)52)11-6-13-41(56)22-50(58)59)12-7-15-44(32)45-16-8-14-43(33(45)2)37-17-18-39(28-55-29-42(57)23-51(60)61)46(20-37)36-9-4-3-5-10-36;1-29-35(7-5-10-41(29)42-11-6-9-40(30(42)2)34-12-14-39(15-13-34)59-16-4-3-8-37(53)21-44(55)56)28-61-47-43(48)20-36(25-51-26-38(54)22-45(57)58)46(52-47)60-27-33-18-31(23-49)17-32(19-33)24-50;1-49-36-19-24(17-34(43)32(36)11-3-6-26-13-15-38(48)46-26)28-7-4-9-30(39(28)41)31-10-5-8-29(40(31)42)25-18-35(44)33(37(20-25)50-2)22-45-21-23-12-14-27(47)16-23;1-47-36-21-27(14-13-26(36)6-3-7-30-17-19-38(46)44-30)32-8-4-10-34(39(32)41)35-11-5-9-33(40(35)42)28-15-16-29(37(22-28)48-2)24-43-23-25-12-18-31(45)20-25/h3-5,7-10,12,14-21,24,26-27,41-42,55-57H,6,11,13,22-23,28-31H2,1-2H3,(H,58,59)(H,60,61);5-7,9-15,17-20,37-38,51,53-54H,3-4,8,16,21-22,25-28H2,1-2H3,(H,55,56)(H,57,58);4-5,7-10,17-20,23,26,45H,3,6,11-16,21-22H2,1-2H3,(H,46,48);4-5,8-11,13-16,21-22,25,30,43H,3,6-7,12,17-20,23-24H2,1-2H3,(H,44,46)/t41-,42+;37-,38+;23-,26-;25-,30-/m1111/s1
InChIKeyMHHHEDAIISIGEX-OULKAOLFSA-N
MW3167.61 g/mol
LogP35.89
Rot. Bonds69

About (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one

(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one (PubChem CID 159566750) has the molecular formula C178H179BrCl5F2N11O25 and a molecular weight of 3167.61 g/mol. Its IUPAC name is (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one
PubChem CID159566750
Molecular FormulaC178H179BrCl5F2N11O25
Molecular Weight3167.61 g/mol
Exact Mass3162.07
IUPAC Name(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC[C@@H]5CCC(=O)C5)c(OC)c4)c3Cl)c2Cl)cc(F)c1CCC[C@@H]1CCC(=O)N1.COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)C5)c(OC)c4)c3Cl)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(CNC[C@@H](O)CC(=O)O)c(-c3ccccc3)c2)c1C.Cc1c(COc2nc(OCc3cc(C#N)cc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)c1C
InChIInChI=1S/C51H50ClN3O8.C47H47BrN4O9.C40H40Cl2F2N2O4.C40H42Cl2N2O4/c1-32-40(31-63-49-24-48(62-30-35-19-34(25-53)26-54-27-35)38(21-47(49)52)11-6-13-41(56)22-50(58)59)12-7-15-44(32)45-16-8-14-43(33(45)2)37-17-18-39(28-55-29-42(57)23-51(60)61)46(20-37)36-9-4-3-5-10-36;1-29-35(7-5-10-41(29)42-11-6-9-40(30(42)2)34-12-14-39(15-13-34)59-16-4-3-8-37(53)21-44(55)56)28-61-47-43(48)20-36(25-51-26-38(54)22-45(57)58)46(52-47)60-27-33-18-31(23-49)17-32(19-33)24-50;1-49-36-19-24(17-34(43)32(36)11-3-6-26-13-15-38(48)46-26)28-7-4-9-30(39(28)41)31-10-5-8-29(40(31)42)25-18-35(44)33(37(20-25)50-2)22-45-21-23-12-14-27(47)16-23;1-47-36-21-27(14-13-26(36)6-3-7-30-17-19-38(46)44-30)32-8-4-10-34(39(32)41)35-11-5-9-33(40(35)42)28-15-16-29(37(22-28)48-2)24-43-23-25-12-18-31(45)20-25/h3-5,7-10,12,14-21,24,26-27,41-42,55-57H,6,11,13,22-23,28-31H2,1-2H3,(H,58,59)(H,60,61);5-7,9-15,17-20,37-38,51,53-54H,3-4,8,16,21-22,25-28H2,1-2H3,(H,55,56)(H,57,58);4-5,7-10,17-20,23,26,45H,3,6,11-16,21-22H2,1-2H3,(H,46,48);4-5,8-11,13-16,21-22,25,30,43H,3,6-7,12,17-20,23-24H2,1-2H3,(H,44,46)/t41-,42+;37-,38+;23-,26-;25-,30-/m1111/s1
InChIKeyMHHHEDAIISIGEX-OULKAOLFSA-N
XLogP35.89
TPSA550.80 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds69
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003167.61
LogP ≤ 535.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158396202
(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 148624198
(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 159336379
4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid
CID 167159919
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 142459976
(3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid
CID 135361436
(3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158660787
methyl 6-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(2-hydroxy-4-methoxy-4-oxobutyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoate
CID 152896938
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361897
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 142460116
(3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 159525535
(3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid
CID 135361635

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one?
The IUPAC name of (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one (CID 159566750) is (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC[C@@H]5CCC(=O)C5)c(OC)c4)c3Cl)c2Cl)cc(F)c1CCC[C@@H]1CCC(=O)N1.COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)C5)c(OC)c4)c3Cl)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(CNC[C@@H](O)CC(=O)O)c(-c3ccccc3)c2)c1C.Cc1c(COc2nc(OCc3cc(C#N)cc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)c1C.
What is the InChIKey of (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one?
The InChIKey is MHHHEDAIISIGEX-OULKAOLFSA-N. The full InChI is InChI=1S/C51H50ClN3O8.C47H47BrN4O9.C40H40Cl2F2N2O4.C40H42Cl2N2O4/c1-32-40(31-63-49-24-48(62-30-35-19-34(25-53)26-54-27-35)38(21-47(49)52)11-6-13-41(56)22-50(58)59)12-7-15-44(32)45-16-8-14-43(33(45)2)37-17-18-39(28-55-29-42(57)23-51(60)61)46(20-37)36-9-4-3-5-10-36;1-29-35(7-5-10-41(29)42-11-6-9-40(30(42)2)34-12-14-39(15-13-34)59-16-4-3-8-37(53)21-44(55)56)28-61-47-43(48)20-36(25-51-26-38(54)22-45(57)58)46(52-47)60-27-33-18-31(23-49)17-32(19-33)24-50;1-49-36-19-24(17-34(43)32(36)11-3-6-26-13-15-38(48)46-26)28-7-4-9-30(39(28)41)31-10-5-8-29(40(31)42)25-18-35(44)33(37(20-25)50-2)22-45-21-23-12-14-27(47)16-23;1-47-36-21-27(14-13-26(36)6-3-7-30-17-19-38(46)44-30)32-8-4-10-34(39(32)41)35-11-5-9-33(40(35)42)28-15-16-29(37(22-28)48-2)24-43-23-25-12-18-31(45)20-25/h3-5,7-10,12,14-21,24,26-27,41-42,55-57H,6,11,13,22-23,28-31H2,1-2H3,(H,58,59)(H,60,61);5-7,9-15,17-20,37-38,51,53-54H,3-4,8,16,21-22,25-28H2,1-2H3,(H,55,56)(H,57,58);4-5,7-10,17-20,23,26,45H,3,6,11-16,21-22H2,1-2H3,(H,46,48);4-5,8-11,13-16,21-22,25,30,43H,3,6-7,12,17-20,23-24H2,1-2H3,(H,44,46)/t41-,42+;37-,38+;23-,26-;25-,30-/m1111/s1.
What are the key properties of (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one?
(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one has a molecular weight of 3167.61 g/mol, XLogP of 35.89, 69 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 159566750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).