(2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane

C132H160Br4Cl2N16O30S12 — CID 158722648

IUPAC(2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Cl)cccc32)c(Cl)cc1CNC[C@@H](O)CC(=O)O.COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CN[C@@](C)(CO)C(=O)O)cc4Br)cccc32)c(Br)cc1CN[C@@](C)(CO)C(=O)O.N#Cc1cncc(COc2nc(O[C@H]3CCc4c(-c5cccc6c5CC[C@@H]6Oc5nc(OCc6cncc(C#N)c6)c(CNC[C@@H](O)CC(=O)O)cc5Br)cccc43)c(Br)cc2CNC[C@@H](O)CC(=O)O)c1.S.S.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C52H48Br2N8O10.C40H44Br2N4O10.C40H44Cl2N4O10.12H2S/c53-43-13-33(23-59-25-35(63)15-47(65)66)49(69-27-31-11-29(17-55)19-57-21-31)61-51(43)71-45-9-7-39-37(3-1-5-41(39)45)38-4-2-6-42-40(38)8-10-46(42)72-52-44(54)14-34(24-60-26-36(64)16-48(67)68)50(62-52)70-28-32-12-30(18-56)20-58-22-32;1-39(19-47,37(49)50)43-17-21-15-29(41)35(45-33(21)53-3)55-31-13-11-25-23(7-5-9-27(25)31)24-8-6-10-28-26(24)12-14-32(28)56-36-30(42)16-22(34(46-36)54-4)18-44-40(2,20-48)38(51)52;1-53-37-21(17-43-19-23(47)15-35(49)50)13-31(41)39(45-37)55-33-11-9-27-25(5-3-7-29(27)33)26-6-4-8-30-28(26)10-12-34(30)56-40-32(42)14-22(38(46-40)54-2)18-44-20-24(48)16-36(51)52;;;;;;;;;;;;/h1-6,11-14,19-22,35-36,45-46,59-60,63-64H,7-10,15-16,23-28H2,(H,65,66)(H,67,68);5-10,15-16,31-32,43-44,47-48H,11-14,17-20H2,1-4H3,(H,49,50)(H,51,52);3-8,13-14,23-24,33-34,43-44,47-48H,9-12,15-20H2,1-2H3,(H,49,50)(H,51,52);12*1H2/t35-,36-,45-,46-;31-,32-,39-,40-;23-,24-,33-,34-;;;;;;;;;;;;/m000............/s1
InChIKeyIKCLEAKASVNALA-CFNPEKCQSA-N
MW3226.14 g/mol
LogP19.82
Rot. Bonds59

About (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane

(2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane (PubChem CID 158722648) has the molecular formula C132H160Br4Cl2N16O30S12 and a molecular weight of 3226.14 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane
PubChem CID158722648
Molecular FormulaC132H160Br4Cl2N16O30S12
Molecular Weight3226.14 g/mol
Exact Mass3218.42
IUPAC Name(2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Cl)cccc32)c(Cl)cc1CNC[C@@H](O)CC(=O)O.COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CN[C@@](C)(CO)C(=O)O)cc4Br)cccc32)c(Br)cc1CN[C@@](C)(CO)C(=O)O.N#Cc1cncc(COc2nc(O[C@H]3CCc4c(-c5cccc6c5CC[C@@H]6Oc5nc(OCc6cncc(C#N)c6)c(CNC[C@@H](O)CC(=O)O)cc5Br)cccc43)c(Br)cc2CNC[C@@H](O)CC(=O)O)c1.S.S.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C52H48Br2N8O10.C40H44Br2N4O10.C40H44Cl2N4O10.12H2S/c53-43-13-33(23-59-25-35(63)15-47(65)66)49(69-27-31-11-29(17-55)19-57-21-31)61-51(43)71-45-9-7-39-37(3-1-5-41(39)45)38-4-2-6-42-40(38)8-10-46(42)72-52-44(54)14-34(24-60-26-36(64)16-48(67)68)50(62-52)70-28-32-12-30(18-56)20-58-22-32;1-39(19-47,37(49)50)43-17-21-15-29(41)35(45-33(21)53-3)55-31-13-11-25-23(7-5-9-27(25)31)24-8-6-10-28-26(24)12-14-32(28)56-36-30(42)16-22(34(46-36)54-4)18-44-40(2,20-48)38(51)52;1-53-37-21(17-43-19-23(47)15-35(49)50)13-31(41)39(45-37)55-33-11-9-27-25(5-3-7-29(27)33)26-6-4-8-30-28(26)10-12-34(30)56-40-32(42)14-22(38(46-40)54-2)18-44-20-24(48)16-36(51)52;;;;;;;;;;;;/h1-6,11-14,19-22,35-36,45-46,59-60,63-64H,7-10,15-16,23-28H2,(H,65,66)(H,67,68);5-10,15-16,31-32,43-44,47-48H,11-14,17-20H2,1-4H3,(H,49,50)(H,51,52);3-8,13-14,23-24,33-34,43-44,47-48H,9-12,15-20H2,1-2H3,(H,49,50)(H,51,52);12*1H2/t35-,36-,45-,46-;31-,32-,39-,40-;23-,24-,33-,34-;;;;;;;;;;;;/m000............/s1
InChIKeyIKCLEAKASVNALA-CFNPEKCQSA-N
XLogP19.82
TPSA678.82 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds59
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003226.14
LogP ≤ 519.82
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Analyze (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane 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-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
CID 158245241
2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167160054
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802925
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
(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159773050
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
(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-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236473
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236545
methyl (2R)-4-[5-bromo-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoate
CID 159792130
2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 174995088
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid
CID 140933572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane?
The IUPAC name of (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane (CID 158722648) is (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane.
What is the SMILES notation for (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane?
The canonical SMILES for (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane is COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Cl)cccc32)c(Cl)cc1CNC[C@@H](O)CC(=O)O.COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CN[C@@](C)(CO)C(=O)O)cc4Br)cccc32)c(Br)cc1CN[C@@](C)(CO)C(=O)O.N#Cc1cncc(COc2nc(O[C@H]3CCc4c(-c5cccc6c5CC[C@@H]6Oc5nc(OCc6cncc(C#N)c6)c(CNC[C@@H](O)CC(=O)O)cc5Br)cccc43)c(Br)cc2CNC[C@@H](O)CC(=O)O)c1.S.S.S.S.S.S.S.S.S.S.S.S.
What is the InChIKey of (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane?
The InChIKey is IKCLEAKASVNALA-CFNPEKCQSA-N. The full InChI is InChI=1S/C52H48Br2N8O10.C40H44Br2N4O10.C40H44Cl2N4O10.12H2S/c53-43-13-33(23-59-25-35(63)15-47(65)66)49(69-27-31-11-29(17-55)19-57-21-31)61-51(43)71-45-9-7-39-37(3-1-5-41(39)45)38-4-2-6-42-40(38)8-10-46(42)72-52-44(54)14-34(24-60-26-36(64)16-48(67)68)50(62-52)70-28-32-12-30(18-56)20-58-22-32;1-39(19-47,37(49)50)43-17-21-15-29(41)35(45-33(21)53-3)55-31-13-11-25-23(7-5-9-27(25)31)24-8-6-10-28-26(24)12-14-32(28)56-36-30(42)16-22(34(46-36)54-4)18-44-40(2,20-48)38(51)52;1-53-37-21(17-43-19-23(47)15-35(49)50)13-31(41)39(45-37)55-33-11-9-27-25(5-3-7-29(27)33)26-6-4-8-30-28(26)10-12-34(30)56-40-32(42)14-22(38(46-40)54-2)18-44-20-24(48)16-36(51)52;;;;;;;;;;;;/h1-6,11-14,19-22,35-36,45-46,59-60,63-64H,7-10,15-16,23-28H2,(H,65,66)(H,67,68);5-10,15-16,31-32,43-44,47-48H,11-14,17-20H2,1-4H3,(H,49,50)(H,51,52);3-8,13-14,23-24,33-34,43-44,47-48H,9-12,15-20H2,1-2H3,(H,49,50)(H,51,52);12*1H2/t35-,36-,45-,46-;31-,32-,39-,40-;23-,24-,33-,34-;;;;;;;;;;;;/m000............/s1.
What are the key properties of (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane?
(2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane has a molecular weight of 3226.14 g/mol, XLogP of 19.82, 59 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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-hydroxy-2-methylpropanoic acid;(3S)-4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[6-[[(1S)-4-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid;sulfane is sourced from PubChem (CID 158722648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).