(3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol

C150H146Cl6N20O29 — CID 162120817

IUPAC(3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol
SMILESCc1c(CCl)cccc1-c1cccc(CCl)c1C.Cc1c(COc2ccc(C=O)c(Cl)n2)cccc1-c1cccc(COc2ccc(C=O)c(Cl)n2)c1C.Cc1c(COc2ccc(C=O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(C=O)c(OCc3cncnc3)n2)c1C.Cc1c(COc2ccc(CCC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)c1C.NC[C@@H](O)CC(=O)O.O=C(O)c1ccc(=O)[nH]c1Cl.O=c1ccc(CO)c(Cl)[nH]1.OCc1cncnc1
InChIInChI=1S/C47H51N7O10.C38H32N6O6.C28H22Cl2N2O4.C16H16Cl2.C6H4ClNO3.C6H6ClNO2.C5H6N2O.C4H9NO3/c1-30-36(26-61-42-14-12-34(6-3-9-38(55)16-44(57)58)46(53-42)63-24-32-18-49-28-50-19-32)7-4-10-40(30)41-11-5-8-37(31(41)2)27-62-43-15-13-35(22-48-23-39(56)17-45(59)60)47(54-43)64-25-33-20-51-29-52-21-33;1-25-31(21-47-35-11-9-29(17-45)37(43-35)49-19-27-13-39-23-40-14-27)5-3-7-33(25)34-8-4-6-32(26(34)2)22-48-36-12-10-30(18-46)38(44-36)50-20-28-15-41-24-42-16-28;1-17-21(15-35-25-11-9-19(13-33)27(29)31-25)5-3-7-23(17)24-8-4-6-22(18(24)2)16-36-26-12-10-20(14-34)28(30)32-26;1-11-13(9-17)5-3-7-15(11)16-8-4-6-14(10-18)12(16)2;7-5-3(6(10)11)1-2-4(9)8-5;7-6-4(3-9)1-2-5(10)8-6;8-3-5-1-6-4-7-2-5;5-2-3(6)1-4(7)8/h4-5,7-8,10-15,18-21,28-29,38-39,48,55-56H,3,6,9,16-17,22-27H2,1-2H3,(H,57,58)(H,59,60);3-18,23-24H,19-22H2,1-2H3;3-14H,15-16H2,1-2H3;3-8H,9-10H2,1-2H3;1-2H,(H,8,9)(H,10,11);1-2,9H,3H2,(H,8,10);1-2,4,8H,3H2;3,6H,1-2,5H2,(H,7,8)/t38-,39+;;;;;;;3-/m1......0/s1
InChIKeyZHJNIYJOLPGXPR-UYVZPZPZSA-N
MW2905.65 g/mol
LogP24.32
Rot. Bonds58

About (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol

(3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol (PubChem CID 162120817) has the molecular formula C150H146Cl6N20O29 and a molecular weight of 2905.65 g/mol. Its IUPAC name is (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol.

Molecular Properties

Compound Name(3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol
PubChem CID162120817
Molecular FormulaC150H146Cl6N20O29
Molecular Weight2905.65 g/mol
Exact Mass2900.87
IUPAC Name(3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol
SMILESCc1c(CCl)cccc1-c1cccc(CCl)c1C.Cc1c(COc2ccc(C=O)c(Cl)n2)cccc1-c1cccc(COc2ccc(C=O)c(Cl)n2)c1C.Cc1c(COc2ccc(C=O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(C=O)c(OCc3cncnc3)n2)c1C.Cc1c(COc2ccc(CCC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)c1C.NC[C@@H](O)CC(=O)O.O=C(O)c1ccc(=O)[nH]c1Cl.O=c1ccc(CO)c(Cl)[nH]1.OCc1cncnc1
InChIInChI=1S/C47H51N7O10.C38H32N6O6.C28H22Cl2N2O4.C16H16Cl2.C6H4ClNO3.C6H6ClNO2.C5H6N2O.C4H9NO3/c1-30-36(26-61-42-14-12-34(6-3-9-38(55)16-44(57)58)46(53-42)63-24-32-18-49-28-50-19-32)7-4-10-40(30)41-11-5-8-37(31(41)2)27-62-43-15-13-35(22-48-23-39(56)17-45(59)60)47(54-43)64-25-33-20-51-29-52-21-33;1-25-31(21-47-35-11-9-29(17-45)37(43-35)49-19-27-13-39-23-40-14-27)5-3-7-33(25)34-8-4-6-32(26(34)2)22-48-36-12-10-30(18-46)38(44-36)50-20-28-15-41-24-42-16-28;1-17-21(15-35-25-11-9-19(13-33)27(29)31-25)5-3-7-23(17)24-8-4-6-22(18(24)2)16-36-26-12-10-20(14-34)28(30)32-26;1-11-13(9-17)5-3-7-15(11)16-8-4-6-14(10-18)12(16)2;7-5-3(6(10)11)1-2-4(9)8-5;7-6-4(3-9)1-2-5(10)8-6;8-3-5-1-6-4-7-2-5;5-2-3(6)1-4(7)8/h4-5,7-8,10-15,18-21,28-29,38-39,48,55-56H,3,6,9,16-17,22-27H2,1-2H3,(H,57,58)(H,59,60);3-18,23-24H,19-22H2,1-2H3;3-14H,15-16H2,1-2H3;3-8H,9-10H2,1-2H3;1-2H,(H,8,9)(H,10,11);1-2,9H,3H2,(H,8,10);1-2,4,8H,3H2;3,6H,1-2,5H2,(H,7,8)/t38-,39+;;;;;;;3-/m1......0/s1
InChIKeyZHJNIYJOLPGXPR-UYVZPZPZSA-N
XLogP24.32
TPSA720.94 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds58
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002905.65
LogP ≤ 524.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol 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

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135361658
(3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid
CID 160831793
(3S)-4-[[2-(2-amino-2-oxoethoxy)-6-[[3-[3-[[6-(2-amino-2-oxoethoxy)-3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methyl-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 157200811
4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135361375
(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
CID 135361059
(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid
CID 158513195
(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)-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
(3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid
CID 160619069
(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 142459934
(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
CID 167586196
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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol?
The IUPAC name of (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol (CID 162120817) is (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol.
What is the SMILES notation for (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol?
The canonical SMILES for (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol is Cc1c(CCl)cccc1-c1cccc(CCl)c1C.Cc1c(COc2ccc(C=O)c(Cl)n2)cccc1-c1cccc(COc2ccc(C=O)c(Cl)n2)c1C.Cc1c(COc2ccc(C=O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(C=O)c(OCc3cncnc3)n2)c1C.Cc1c(COc2ccc(CCC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)c1C.NC[C@@H](O)CC(=O)O.O=C(O)c1ccc(=O)[nH]c1Cl.O=c1ccc(CO)c(Cl)[nH]1.OCc1cncnc1.
What is the InChIKey of (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol?
The InChIKey is ZHJNIYJOLPGXPR-UYVZPZPZSA-N. The full InChI is InChI=1S/C47H51N7O10.C38H32N6O6.C28H22Cl2N2O4.C16H16Cl2.C6H4ClNO3.C6H6ClNO2.C5H6N2O.C4H9NO3/c1-30-36(26-61-42-14-12-34(6-3-9-38(55)16-44(57)58)46(53-42)63-24-32-18-49-28-50-19-32)7-4-10-40(30)41-11-5-8-37(31(41)2)27-62-43-15-13-35(22-48-23-39(56)17-45(59)60)47(54-43)64-25-33-20-51-29-52-21-33;1-25-31(21-47-35-11-9-29(17-45)37(43-35)49-19-27-13-39-23-40-14-27)5-3-7-33(25)34-8-4-6-32(26(34)2)22-48-36-12-10-30(18-46)38(44-36)50-20-28-15-41-24-42-16-28;1-17-21(15-35-25-11-9-19(13-33)27(29)31-25)5-3-7-23(17)24-8-4-6-22(18(24)2)16-36-26-12-10-20(14-34)28(30)32-26;1-11-13(9-17)5-3-7-15(11)16-8-4-6-14(10-18)12(16)2;7-5-3(6(10)11)1-2-4(9)8-5;7-6-4(3-9)1-2-5(10)8-6;8-3-5-1-6-4-7-2-5;5-2-3(6)1-4(7)8/h4-5,7-8,10-15,18-21,28-29,38-39,48,55-56H,3,6,9,16-17,22-27H2,1-2H3,(H,57,58)(H,59,60);3-18,23-24H,19-22H2,1-2H3;3-14H,15-16H2,1-2H3;3-8H,9-10H2,1-2H3;1-2H,(H,8,9)(H,10,11);1-2,9H,3H2,(H,8,10);1-2,4,8H,3H2;3,6H,1-2,5H2,(H,7,8)/t38-,39+;;;;;;;3-/m1......0/s1.
What are the key properties of (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol?
(3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol has a molecular weight of 2905.65 g/mol, XLogP of 24.32, 58 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-hydroxybutanoic acid;(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]-3-hydroxyhexanoic acid;2-chloro-6-[[3-[3-[(6-chloro-5-formyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde;6-chloro-5-(hydroxymethyl)-1H-pyridin-2-one;1-(chloromethyl)-3-[3-(chloromethyl)-2-methylphenyl]-2-methylbenzene;2-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-[[3-[3-[[5-formyl-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)pyridine-3-carbaldehyde;pyrimidin-5-ylmethanol is sourced from PubChem (CID 162120817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).