(2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline

C187H268N22O32S4 — CID 161371277

IUPAC(2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
SMILESC.CC(C)c1ccccc1CC1=NN=C(SCc2ccco2)C1.CC1CCCC(C(=O)CNC(=O)[C@@H](O)[C@H](N)CCSC(C)C)C1.CC[C@H](CC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NCCOC(=O)C1CCCCC1.CO[C@@H]1C(=O)CC[C@](O)(C(C)C)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.Cc1cc(-c2cnc(N3CC[C@@H](O)C3)nc2C)c2cc[nH]c2c1.Cc1ccc(CN(Cc2ncn[nH]2)S(=O)(=O)c2cccs2)cc1.c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccncc2c1
InChIInChI=1S/C29H41NO6.C26H42N2O6.C26H45NO8.C19H18N6O.C18H20N4O.C18H20N2OS.C18H30O4.C17H32N2O3S.C15H16N4O2S2.CH4/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5;1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27;1-6-17(24(32)27-14-15-35-25(33)18-10-8-7-9-11-18)16-20(29)23(34-5)22(31)21(30)19(28)12-13-26(2,3)4;1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19;1-11-7-15(14-3-5-19-17(14)8-11)16-9-20-18(21-12(16)2)22-6-4-13(23)10-22;1-13(2)17-8-4-3-6-14(17)10-15-11-18(20-19-15)22-12-16-7-5-9-21-16;1-11(2)7-8-14-17(5,22-14)16-15(21-6)13(19)9-10-18(16,20)12(3)4;1-11(2)23-8-7-14(18)16(21)17(22)19-10-15(20)13-6-4-5-12(3)9-13;1-12-4-6-13(7-5-12)9-19(10-14-16-11-17-18-14)23(20,21)15-3-2-8-22-15;/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3;5,19-23H,6-17H2,1-4H3;12-13,17-19,21-23,28,30-31H,6-11,14-16H2,1-5H3,(H,27,32);1,3,5-9,11,13,15H,2,4,10,12H2;3,5,7-9,13,19,23H,4,6,10H2,1-2H3;3-9,13H,10-12H2,1-2H3;7,12,14-16,20H,8-10H2,1-6H3;11-14,16,21H,4-10,18H2,1-3H3,(H,19,22);2-8,11H,9-10H2,1H3,(H,16,17,18);1H4/b14-10+;;13-12+;;;;;;;/t23-,24-,26-,27-,28+,29+;20-,21-,22-,23-,25+,26+;17-,19-,21+,22-,23+;15-;13-;;14-,15-,16-,17+,18+;12?,13?,14-,16+;;/m11111.11../s1
InChIKeyVQMJOHOHHKNCOV-VCLJABHGSA-N
MW3464.59 g/mol
LogP27.40
Rot. Bonds64

About (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline

(2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline (PubChem CID 161371277) has the molecular formula C187H268N22O32S4 and a molecular weight of 3464.59 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
PubChem CID161371277
Molecular FormulaC187H268N22O32S4
Molecular Weight3464.59 g/mol
Exact Mass3461.89
IUPAC Name(2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
SMILESC.CC(C)c1ccccc1CC1=NN=C(SCc2ccco2)C1.CC1CCCC(C(=O)CNC(=O)[C@@H](O)[C@H](N)CCSC(C)C)C1.CC[C@H](CC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NCCOC(=O)C1CCCCC1.CO[C@@H]1C(=O)CC[C@](O)(C(C)C)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.Cc1cc(-c2cnc(N3CC[C@@H](O)C3)nc2C)c2cc[nH]c2c1.Cc1ccc(CN(Cc2ncn[nH]2)S(=O)(=O)c2cccs2)cc1.c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccncc2c1
InChIInChI=1S/C29H41NO6.C26H42N2O6.C26H45NO8.C19H18N6O.C18H20N4O.C18H20N2OS.C18H30O4.C17H32N2O3S.C15H16N4O2S2.CH4/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5;1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27;1-6-17(24(32)27-14-15-35-25(33)18-10-8-7-9-11-18)16-20(29)23(34-5)22(31)21(30)19(28)12-13-26(2,3)4;1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19;1-11-7-15(14-3-5-19-17(14)8-11)16-9-20-18(21-12(16)2)22-6-4-13(23)10-22;1-13(2)17-8-4-3-6-14(17)10-15-11-18(20-19-15)22-12-16-7-5-9-21-16;1-11(2)7-8-14-17(5,22-14)16-15(21-6)13(19)9-10-18(16,20)12(3)4;1-11(2)23-8-7-14(18)16(21)17(22)19-10-15(20)13-6-4-5-12(3)9-13;1-12-4-6-13(7-5-12)9-19(10-14-16-11-17-18-14)23(20,21)15-3-2-8-22-15;/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3;5,19-23H,6-17H2,1-4H3;12-13,17-19,21-23,28,30-31H,6-11,14-16H2,1-5H3,(H,27,32);1,3,5-9,11,13,15H,2,4,10,12H2;3,5,7-9,13,19,23H,4,6,10H2,1-2H3;3-9,13H,10-12H2,1-2H3;7,12,14-16,20H,8-10H2,1-6H3;11-14,16,21H,4-10,18H2,1-3H3,(H,19,22);2-8,11H,9-10H2,1H3,(H,16,17,18);1H4/b14-10+;;13-12+;;;;;;;/t23-,24-,26-,27-,28+,29+;20-,21-,22-,23-,25+,26+;17-,19-,21+,22-,23+;15-;13-;;14-,15-,16-,17+,18+;12?,13?,14-,16+;;/m11111.11../s1
InChIKeyVQMJOHOHHKNCOV-VCLJABHGSA-N
XLogP27.40
TPSA693.52 Ų
H-Bond Donors11
H-Bond Acceptors51
Rotatable Bonds64
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003464.59
LogP ≤ 527.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1051

Analyze (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline (CID 161371277) is (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline.
What is the SMILES notation for (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The canonical SMILES for (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline is C.CC(C)c1ccccc1CC1=NN=C(SCc2ccco2)C1.CC1CCCC(C(=O)CNC(=O)[C@@H](O)[C@H](N)CCSC(C)C)C1.CC[C@H](CC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NCCOC(=O)C1CCCCC1.CO[C@@H]1C(=O)CC[C@](O)(C(C)C)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.Cc1cc(-c2cnc(N3CC[C@@H](O)C3)nc2C)c2cc[nH]c2c1.Cc1ccc(CN(Cc2ncn[nH]2)S(=O)(=O)c2cccs2)cc1.c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccncc2c1.
What is the InChIKey of (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The InChIKey is VQMJOHOHHKNCOV-VCLJABHGSA-N. The full InChI is InChI=1S/C29H41NO6.C26H42N2O6.C26H45NO8.C19H18N6O.C18H20N4O.C18H20N2OS.C18H30O4.C17H32N2O3S.C15H16N4O2S2.CH4/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5;1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27;1-6-17(24(32)27-14-15-35-25(33)18-10-8-7-9-11-18)16-20(29)23(34-5)22(31)21(30)19(28)12-13-26(2,3)4;1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19;1-11-7-15(14-3-5-19-17(14)8-11)16-9-20-18(21-12(16)2)22-6-4-13(23)10-22;1-13(2)17-8-4-3-6-14(17)10-15-11-18(20-19-15)22-12-16-7-5-9-21-16;1-11(2)7-8-14-17(5,22-14)16-15(21-6)13(19)9-10-18(16,20)12(3)4;1-11(2)23-8-7-14(18)16(21)17(22)19-10-15(20)13-6-4-5-12(3)9-13;1-12-4-6-13(7-5-12)9-19(10-14-16-11-17-18-14)23(20,21)15-3-2-8-22-15;/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3;5,19-23H,6-17H2,1-4H3;12-13,17-19,21-23,28,30-31H,6-11,14-16H2,1-5H3,(H,27,32);1,3,5-9,11,13,15H,2,4,10,12H2;3,5,7-9,13,19,23H,4,6,10H2,1-2H3;3-9,13H,10-12H2,1-2H3;7,12,14-16,20H,8-10H2,1-6H3;11-14,16,21H,4-10,18H2,1-3H3,(H,19,22);2-8,11H,9-10H2,1H3,(H,16,17,18);1H4/b14-10+;;13-12+;;;;;;;/t23-,24-,26-,27-,28+,29+;20-,21-,22-,23-,25+,26+;17-,19-,21+,22-,23+;15-;13-;;14-,15-,16-,17+,18+;12?,13?,14-,16+;;/m11111.11../s1.
What are the key properties of (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
(2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline has a molecular weight of 3464.59 g/mol, XLogP of 27.40, 64 rotatable bonds, 11 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-hydroxy-N-[2-(3-methylcyclohexyl)-2-oxoethyl]-5-propan-2-ylsulfanylpentanamide;2-[[(E,2R,5R,6R,7S,8R)-2-ethyl-6,7,8-trihydroxy-5-methoxy-11,11-dimethyl-4-oxododec-9-enoyl]amino]ethyl cyclohexanecarboxylate;3-(furan-2-ylmethylsulfanyl)-5-[(2-propan-2-ylphenyl)methyl]-4H-pyrazole;(2S,3S,4S)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-propan-2-ylcyclohexan-1-one;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate;(3R)-1-[4-methyl-5-(6-methyl-1H-indol-4-yl)pyrimidin-2-yl]pyrrolidin-3-ol;N-[(4-methylphenyl)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide;5-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline is sourced from PubChem (CID 161371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).