3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid

C160H176F6N38O58S7 — CID 162041965

IUPAC3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2(O)NC(=O)c3ccccc32)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H27F2N5O7S.C23H26F2N6O8S.C23H25F2N5O9S.C23H26N6O7S.C23H25N5O8S.C22H24N6O9S.C22H23N5O10S/c25-24(26)20(34)13-5-1-2-6-14(13)23(24,35)8-3-4-10-39(36,37)30-11-16-18(32)19(33)22(38-16)31-12-29-17-15(27)7-9-28-21(17)31;24-23(25)19(35)11-3-1-2-4-12(11)22(23,36)7-5-15(32)30-40(37,38)29-9-14-17(33)18(34)21(39-14)31-10-28-16-13(26)6-8-27-20(16)31;24-23(25)19(34)11-3-1-2-4-12(11)22(23,35)7-5-15(31)29-40(36,37)38-9-14-17(32)18(33)21(39-14)30-10-28-16-13(26)6-8-27-20(16)30;24-15-7-9-25-20-17(15)26-12-29(20)22-19(31)18(30)16(36-22)11-27-37(34,35)10-4-3-8-23(33)14-6-2-1-5-13(14)21(32)28-23;24-15-7-8-25-21-18(15)26-12-28(21)22-20(31)19(30)17(36-22)11-27-37(34,35)9-2-1-6-16(29)13-4-3-5-14(10-13)23(32)33;23-13-6-7-24-20-17(13)25-10-28(20)21-19(32)18(31)15(37-21)9-26-38(35,36)27-16(30)5-4-14(29)11-2-1-3-12(8-11)22(33)34;23-13-6-7-24-20-17(13)25-10-27(20)21-19(31)18(30)15(37-21)9-36-38(34,35)26-16(29)5-4-14(28)11-2-1-3-12(8-11)22(32)33/h1-2,4-7,9-10,12,16,18-20,22,30,32-35H,3,8,11H2,(H2,27,28);1-4,6,8,10,14,17-19,21,29,33-36H,5,7,9H2,(H2,26,27)(H,30,32);1-4,6,8,10,14,17-19,21,32-35H,5,7,9H2,(H2,26,27)(H,29,31);1-2,4-7,9-10,12,16,18-19,22,27,30-31,33H,3,8,11H2,(H2,24,25)(H,28,32);2-5,7-10,12,17,19-20,22,27,30-31H,1,6,11H2,(H2,24,25)(H,32,33);1-3,6-8,10,15,18-19,21,26,31-32H,4-5,9H2,(H2,23,24)(H,27,30)(H,33,34);1-3,6-8,10,15,18-19,21,30-31H,4-5,9H2,(H2,23,24)(H,26,29)(H,32,33)/b10-4+;;;10-4+;9-2+;;/t16-,18-,19-,20?,22-,23?;2*14-,17-,18-,19?,21-,22?;16-,18-,19-,22-,23?;17-,19-,20-,22-;2*15-,18-,19-,21-/m1111111/s1
InChIKeyYXJXVZNBNZEAFR-VTBDPHMWSA-N
MW3897.83 g/mol
LogP-3.11
Rot. Bonds62

About 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid

3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid (PubChem CID 162041965) has the molecular formula C160H176F6N38O58S7 and a molecular weight of 3897.83 g/mol. Its IUPAC name is 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid
PubChem CID162041965
Molecular FormulaC160H176F6N38O58S7
Molecular Weight3897.83 g/mol
Exact Mass3894.99
IUPAC Name3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2(O)NC(=O)c3ccccc32)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H27F2N5O7S.C23H26F2N6O8S.C23H25F2N5O9S.C23H26N6O7S.C23H25N5O8S.C22H24N6O9S.C22H23N5O10S/c25-24(26)20(34)13-5-1-2-6-14(13)23(24,35)8-3-4-10-39(36,37)30-11-16-18(32)19(33)22(38-16)31-12-29-17-15(27)7-9-28-21(17)31;24-23(25)19(35)11-3-1-2-4-12(11)22(23,36)7-5-15(32)30-40(37,38)29-9-14-17(33)18(34)21(39-14)31-10-28-16-13(26)6-8-27-20(16)31;24-23(25)19(34)11-3-1-2-4-12(11)22(23,35)7-5-15(31)29-40(36,37)38-9-14-17(32)18(33)21(39-14)30-10-28-16-13(26)6-8-27-20(16)30;24-15-7-9-25-20-17(15)26-12-29(20)22-19(31)18(30)16(36-22)11-27-37(34,35)10-4-3-8-23(33)14-6-2-1-5-13(14)21(32)28-23;24-15-7-8-25-21-18(15)26-12-28(21)22-20(31)19(30)17(36-22)11-27-37(34,35)9-2-1-6-16(29)13-4-3-5-14(10-13)23(32)33;23-13-6-7-24-20-17(13)25-10-28(20)21-19(32)18(31)15(37-21)9-26-38(35,36)27-16(30)5-4-14(29)11-2-1-3-12(8-11)22(33)34;23-13-6-7-24-20-17(13)25-10-27(20)21-19(31)18(30)15(37-21)9-36-38(34,35)26-16(29)5-4-14(28)11-2-1-3-12(8-11)22(32)33/h1-2,4-7,9-10,12,16,18-20,22,30,32-35H,3,8,11H2,(H2,27,28);1-4,6,8,10,14,17-19,21,29,33-36H,5,7,9H2,(H2,26,27)(H,30,32);1-4,6,8,10,14,17-19,21,32-35H,5,7,9H2,(H2,26,27)(H,29,31);1-2,4-7,9-10,12,16,18-19,22,27,30-31,33H,3,8,11H2,(H2,24,25)(H,28,32);2-5,7-10,12,17,19-20,22,27,30-31H,1,6,11H2,(H2,24,25)(H,32,33);1-3,6-8,10,15,18-19,21,26,31-32H,4-5,9H2,(H2,23,24)(H,27,30)(H,33,34);1-3,6-8,10,15,18-19,21,30-31H,4-5,9H2,(H2,23,24)(H,26,29)(H,32,33)/b10-4+;;;10-4+;9-2+;;/t16-,18-,19-,20?,22-,23?;2*14-,17-,18-,19?,21-,22?;16-,18-,19-,22-,23?;17-,19-,20-,22-;2*15-,18-,19-,21-/m1111111/s1
InChIKeyYXJXVZNBNZEAFR-VTBDPHMWSA-N
XLogP-3.11
TPSA1512.75 Ų
H-Bond Donors41
H-Bond Acceptors83
Rotatable Bonds62
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003897.83
LogP ≤ 5-3.11
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1083

Analyze 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid with MolForge

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What is the IUPAC name of 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid?
The IUPAC name of 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid (CID 162041965) is 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid is Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2(O)NC(=O)c3ccccc32)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid?
The InChIKey is YXJXVZNBNZEAFR-VTBDPHMWSA-N. The full InChI is InChI=1S/C24H27F2N5O7S.C23H26F2N6O8S.C23H25F2N5O9S.C23H26N6O7S.C23H25N5O8S.C22H24N6O9S.C22H23N5O10S/c25-24(26)20(34)13-5-1-2-6-14(13)23(24,35)8-3-4-10-39(36,37)30-11-16-18(32)19(33)22(38-16)31-12-29-17-15(27)7-9-28-21(17)31;24-23(25)19(35)11-3-1-2-4-12(11)22(23,36)7-5-15(32)30-40(37,38)29-9-14-17(33)18(34)21(39-14)31-10-28-16-13(26)6-8-27-20(16)31;24-23(25)19(34)11-3-1-2-4-12(11)22(23,35)7-5-15(31)29-40(36,37)38-9-14-17(32)18(33)21(39-14)30-10-28-16-13(26)6-8-27-20(16)30;24-15-7-9-25-20-17(15)26-12-29(20)22-19(31)18(30)16(36-22)11-27-37(34,35)10-4-3-8-23(33)14-6-2-1-5-13(14)21(32)28-23;24-15-7-8-25-21-18(15)26-12-28(21)22-20(31)19(30)17(36-22)11-27-37(34,35)9-2-1-6-16(29)13-4-3-5-14(10-13)23(32)33;23-13-6-7-24-20-17(13)25-10-28(20)21-19(32)18(31)15(37-21)9-26-38(35,36)27-16(30)5-4-14(29)11-2-1-3-12(8-11)22(33)34;23-13-6-7-24-20-17(13)25-10-27(20)21-19(31)18(30)15(37-21)9-36-38(34,35)26-16(29)5-4-14(28)11-2-1-3-12(8-11)22(32)33/h1-2,4-7,9-10,12,16,18-20,22,30,32-35H,3,8,11H2,(H2,27,28);1-4,6,8,10,14,17-19,21,29,33-36H,5,7,9H2,(H2,26,27)(H,30,32);1-4,6,8,10,14,17-19,21,32-35H,5,7,9H2,(H2,26,27)(H,29,31);1-2,4-7,9-10,12,16,18-19,22,27,30-31,33H,3,8,11H2,(H2,24,25)(H,28,32);2-5,7-10,12,17,19-20,22,27,30-31H,1,6,11H2,(H2,24,25)(H,32,33);1-3,6-8,10,15,18-19,21,26,31-32H,4-5,9H2,(H2,23,24)(H,27,30)(H,33,34);1-3,6-8,10,15,18-19,21,30-31H,4-5,9H2,(H2,23,24)(H,26,29)(H,32,33)/b10-4+;;;10-4+;9-2+;;/t16-,18-,19-,20?,22-,23?;2*14-,17-,18-,19?,21-,22?;16-,18-,19-,22-,23?;17-,19-,20-,22-;2*15-,18-,19-,21-/m1111111/s1.
What are the key properties of 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid?
3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid has a molecular weight of 3897.83 g/mol, XLogP of -3.11, 62 rotatable bonds, 41 hydrogen bond donors, and 83 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid is sourced from PubChem (CID 162041965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).