(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

C164H184Br4F6N22O40 — CID 157200811

IUPAC(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
SMILESCc1c(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)c1C.Cc1c(COc2nc(OCC(F)(F)F)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(F)(F)F)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.Cc1c(COc2nc(OCC(N)=O)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(N)=O)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.Cc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(=O)O)c(C)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C46H50N8O10.C40H42Br2F6N4O10.C40H46Br2N6O12.C38H46N4O8/c1-29-35(25-61-41-11-9-33(19-47-21-37(55)13-43(57)58)45(53-41)63-23-31-15-49-27-50-16-31)5-3-7-39(29)40-8-4-6-36(30(40)2)26-62-42-12-10-34(20-48-22-38(56)14-44(59)60)46(54-42)64-24-32-17-51-28-52-18-32;1-21-23(17-59-37-31(41)9-25(13-49-15-27(53)11-33(55)56)35(51-37)61-19-39(43,44)45)5-3-7-29(21)30-8-4-6-24(22(30)2)18-60-38-32(42)10-26(14-50-16-28(54)12-34(57)58)36(52-38)62-20-40(46,47)48;1-21-23(17-57-39-31(41)9-25(37(47-39)59-19-33(43)51)13-45-15-27(49)11-35(53)54)5-3-7-29(21)30-8-4-6-24(22(30)2)18-58-40-32(42)10-26(38(48-40)60-20-34(44)52)14-46-16-28(50)12-36(55)56;1-23-29(21-49-35-13-11-27(25(3)41-35)17-39-19-31(43)15-37(45)46)7-5-9-33(23)34-10-6-8-30(24(34)2)22-50-36-14-12-28(26(4)42-36)18-40-20-32(44)16-38(47)48/h3-12,15-18,27-28,37-38,47-48,55-56H,13-14,19-26H2,1-2H3,(H,57,58)(H,59,60);3-10,27-28,49-50,53-54H,11-20H2,1-2H3,(H,55,56)(H,57,58);3-10,27-28,45-46,49-50H,11-20H2,1-2H3,(H2,43,51)(H2,44,52)(H,53,54)(H,55,56);5-14,31-32,39-40,43-44H,15-22H2,1-4H3,(H,45,46)(H,47,48)/t37-,38-;2*27-,28-;31-,32-/m0000/s1
InChIKeyAQTUNKZLUIWVPF-AHOYAVATSA-N
MW3536.99 g/mol
LogP19.09
Rot. Bonds92

About (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

(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 (PubChem CID 157200811) has the molecular formula C164H184Br4F6N22O40 and a molecular weight of 3536.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157200811
Molecular FormulaC164H184Br4F6N22O40
Molecular Weight3536.99 g/mol
Exact Mass3530.97
IUPAC Name(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
SMILESCc1c(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)c1C.Cc1c(COc2nc(OCC(F)(F)F)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(F)(F)F)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.Cc1c(COc2nc(OCC(N)=O)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(N)=O)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.Cc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(=O)O)c(C)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C46H50N8O10.C40H42Br2F6N4O10.C40H46Br2N6O12.C38H46N4O8/c1-29-35(25-61-41-11-9-33(19-47-21-37(55)13-43(57)58)45(53-41)63-23-31-15-49-27-50-16-31)5-3-7-39(29)40-8-4-6-36(30(40)2)26-62-42-12-10-34(20-48-22-38(56)14-44(59)60)46(54-42)64-24-32-17-51-28-52-18-32;1-21-23(17-59-37-31(41)9-25(13-49-15-27(53)11-33(55)56)35(51-37)61-19-39(43,44)45)5-3-7-29(21)30-8-4-6-24(22(30)2)18-60-38-32(42)10-26(14-50-16-28(54)12-34(57)58)36(52-38)62-20-40(46,47)48;1-21-23(17-57-39-31(41)9-25(37(47-39)59-19-33(43)51)13-45-15-27(49)11-35(53)54)5-3-7-29(21)30-8-4-6-24(22(30)2)18-58-40-32(42)10-26(38(48-40)60-20-34(44)52)14-46-16-28(50)12-36(55)56;1-23-29(21-49-35-13-11-27(25(3)41-35)17-39-19-31(43)15-37(45)46)7-5-9-33(23)34-10-6-8-30(24(34)2)22-50-36-14-12-28(26(4)42-36)18-40-20-32(44)16-38(47)48/h3-12,15-18,27-28,37-38,47-48,55-56H,13-14,19-26H2,1-2H3,(H,57,58)(H,59,60);3-10,27-28,49-50,53-54H,11-20H2,1-2H3,(H,55,56)(H,57,58);3-10,27-28,45-46,49-50H,11-20H2,1-2H3,(H2,43,51)(H2,44,52)(H,53,54)(H,55,56);5-14,31-32,39-40,43-44H,15-22H2,1-4H3,(H,45,46)(H,47,48)/t37-,38-;2*27-,28-;31-,32-/m0000/s1
InChIKeyAQTUNKZLUIWVPF-AHOYAVATSA-N
XLogP19.09
TPSA926.56 Ų
H-Bond Donors26
H-Bond Acceptors52
Rotatable Bonds92
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003536.99
LogP ≤ 519.09
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1052

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNC[C@@H](O)CC(=O)O)c(OCc3cncnc3)n2)c1C.Cc1c(COc2nc(OCC(F)(F)F)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(F)(F)F)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.Cc1c(COc2nc(OCC(N)=O)c(CNC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC(N)=O)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.Cc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(=O)O)c(C)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O.
What is the InChIKey of (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?
The InChIKey is AQTUNKZLUIWVPF-AHOYAVATSA-N. The full InChI is InChI=1S/C46H50N8O10.C40H42Br2F6N4O10.C40H46Br2N6O12.C38H46N4O8/c1-29-35(25-61-41-11-9-33(19-47-21-37(55)13-43(57)58)45(53-41)63-23-31-15-49-27-50-16-31)5-3-7-39(29)40-8-4-6-36(30(40)2)26-62-42-12-10-34(20-48-22-38(56)14-44(59)60)46(54-42)64-24-32-17-51-28-52-18-32;1-21-23(17-59-37-31(41)9-25(13-49-15-27(53)11-33(55)56)35(51-37)61-19-39(43,44)45)5-3-7-29(21)30-8-4-6-24(22(30)2)18-60-38-32(42)10-26(14-50-16-28(54)12-34(57)58)36(52-38)62-20-40(46,47)48;1-21-23(17-57-39-31(41)9-25(37(47-39)59-19-33(43)51)13-45-15-27(49)11-35(53)54)5-3-7-29(21)30-8-4-6-24(22(30)2)18-58-40-32(42)10-26(38(48-40)60-20-34(44)52)14-46-16-28(50)12-36(55)56;1-23-29(21-49-35-13-11-27(25(3)41-35)17-39-19-31(43)15-37(45)46)7-5-9-33(23)34-10-6-8-30(24(34)2)22-50-36-14-12-28(26(4)42-36)18-40-20-32(44)16-38(47)48/h3-12,15-18,27-28,37-38,47-48,55-56H,13-14,19-26H2,1-2H3,(H,57,58)(H,59,60);3-10,27-28,49-50,53-54H,11-20H2,1-2H3,(H,55,56)(H,57,58);3-10,27-28,45-46,49-50H,11-20H2,1-2H3,(H2,43,51)(H2,44,52)(H,53,54)(H,55,56);5-14,31-32,39-40,43-44H,15-22H2,1-4H3,(H,45,46)(H,47,48)/t37-,38-;2*27-,28-;31-,32-/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3536.99 g/mol, XLogP of 19.09, 92 rotatable bonds, 26 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157200811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).