(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane

C139H249Cl2F4N19O37SSi3 — CID 158265047

IUPAC(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane
SMILESC.C.C.C.C1CCOC1.C1CCOC1.CC(C)(C)[Si](C)(C)Cl.CCOC(=O)C(=CN)c1ncc2c(n1)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O2.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](CNC(=O)OC(C)(C)C)OCOC)[C@@H]1CCC[C@@H]1O3.CC[C@@H](CO)OCOC.CC[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC.CC[C@H](O)CO.CC[C@H](O)CO[Si](C)(C)C(C)(C)C.CO.COCCl.C[C@@H]1COS(=O)(=O)N(C(=O)OC(C)(C)C)C1.NC[C@H](O)CO.O=C1NC[C@H](O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.[2H]CC.[2H]CF
InChIInChI=1S/C30H39FN6O8.C21H21FN6O4.C20H22FN5O4.C12H28O3Si.C10H24O2Si.C9H17NO5S.C6H15ClSi.C6H14O3.C4H10O2.2C4H8O.C3H9NO2.C2H5ClO.C2H6.CH3F.CH4O.4CH4/c1-6-41-28(38)21-13-34-37-15-24-26(35-25(21)37)36(22-8-7-9-23(22)44-24)14-18-10-19(31)11-32-27(18)42-16-20(43-17-40-5)12-33-29(39)45-30(2,3)4;22-12-4-11-8-27-15-2-1-3-16(15)32-17-9-28-18(26-19(17)27)14(7-25-28)20(30)23-6-13(29)10-31-21(11)24-5-12;1-2-29-20(28)13(7-22)17-23-9-16-18(25-17)26(14-4-3-5-15(14)30-16)10-11-6-12(21)8-24-19(11)27;1-8-11(14-10-13-5)9-15-16(6,7)12(2,3)4;1-7-9(11)8-12-13(5,6)10(2,3)4;1-7-5-10(16(12,13)14-6-7)8(11)15-9(2,3)4;1-6(2,3)8(4,5)7;1-3-6(4-7)9-5-8-2;1-2-4(6)3-5;2*1-2-4-5-3-1;4-1-3(6)2-5;1-4-2-3;3*1-2;;;;/h10-11,13,15,20,22-23H,6-9,12,14,16-17H2,1-5H3,(H,33,39);4-5,7,9,13,15-16,29H,1-3,6,8,10H2,(H,23,30);6-9,14-15H,2-5,10,22H2,1H3,(H,24,27);11H,8-10H2,1-7H3;9,11H,7-8H2,1-6H3;7H,5-6H2,1-4H3;1-5H3;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3;2*1-4H2;3,5-6H,1-2,4H2;2H2,1H3;1-2H3;1H3;2H,1H3;4*1H4/t20-,22+,23-;13-,15+,16-;14-,15+;11-;9-;7-;;6-;4-;;;3-;;;;;;;;/m001000.00..0......../s1/i;;;;;;;;;;;;;2*1D;;;;;
InChIKeyITJPNVXKDOAECF-BKVHGAQESA-N
MW3043.85 g/mol
LogP21.37
Rot. Bonds38

About (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane

(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane (PubChem CID 158265047) has the molecular formula C139H249Cl2F4N19O37SSi3 and a molecular weight of 3043.85 g/mol. Its IUPAC name is (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane.

Molecular Properties

Compound Name(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane
PubChem CID158265047
Molecular FormulaC139H249Cl2F4N19O37SSi3
Molecular Weight3043.85 g/mol
Exact Mass3040.67
IUPAC Name(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane
SMILESC.C.C.C.C1CCOC1.C1CCOC1.CC(C)(C)[Si](C)(C)Cl.CCOC(=O)C(=CN)c1ncc2c(n1)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O2.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](CNC(=O)OC(C)(C)C)OCOC)[C@@H]1CCC[C@@H]1O3.CC[C@@H](CO)OCOC.CC[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC.CC[C@H](O)CO.CC[C@H](O)CO[Si](C)(C)C(C)(C)C.CO.COCCl.C[C@@H]1COS(=O)(=O)N(C(=O)OC(C)(C)C)C1.NC[C@H](O)CO.O=C1NC[C@H](O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.[2H]CC.[2H]CF
InChIInChI=1S/C30H39FN6O8.C21H21FN6O4.C20H22FN5O4.C12H28O3Si.C10H24O2Si.C9H17NO5S.C6H15ClSi.C6H14O3.C4H10O2.2C4H8O.C3H9NO2.C2H5ClO.C2H6.CH3F.CH4O.4CH4/c1-6-41-28(38)21-13-34-37-15-24-26(35-25(21)37)36(22-8-7-9-23(22)44-24)14-18-10-19(31)11-32-27(18)42-16-20(43-17-40-5)12-33-29(39)45-30(2,3)4;22-12-4-11-8-27-15-2-1-3-16(15)32-17-9-28-18(26-19(17)27)14(7-25-28)20(30)23-6-13(29)10-31-21(11)24-5-12;1-2-29-20(28)13(7-22)17-23-9-16-18(25-17)26(14-4-3-5-15(14)30-16)10-11-6-12(21)8-24-19(11)27;1-8-11(14-10-13-5)9-15-16(6,7)12(2,3)4;1-7-9(11)8-12-13(5,6)10(2,3)4;1-7-5-10(16(12,13)14-6-7)8(11)15-9(2,3)4;1-6(2,3)8(4,5)7;1-3-6(4-7)9-5-8-2;1-2-4(6)3-5;2*1-2-4-5-3-1;4-1-3(6)2-5;1-4-2-3;3*1-2;;;;/h10-11,13,15,20,22-23H,6-9,12,14,16-17H2,1-5H3,(H,33,39);4-5,7,9,13,15-16,29H,1-3,6,8,10H2,(H,23,30);6-9,14-15H,2-5,10,22H2,1H3,(H,24,27);11H,8-10H2,1-7H3;9,11H,7-8H2,1-6H3;7H,5-6H2,1-4H3;1-5H3;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3;2*1-4H2;3,5-6H,1-2,4H2;2H2,1H3;1-2H3;1H3;2H,1H3;4*1H4/t20-,22+,23-;13-,15+,16-;14-,15+;11-;9-;7-;;6-;4-;;;3-;;;;;;;;/m001000.00..0......../s1/i;;;;;;;;;;;;;2*1D;;;;;
InChIKeyITJPNVXKDOAECF-BKVHGAQESA-N
XLogP21.37
TPSA709.02 Ų
H-Bond Donors13
H-Bond Acceptors52
Rotatable Bonds38
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003043.85
LogP ≤ 521.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane with MolForge

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Related Compounds

(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-(methoxymethoxy)-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane
CID 167553250
tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane
CID 157267734
ethyl (12R)-12-cyclopropyl-13-[[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
CID 156662759
(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]
CID 158230773
(3S,7R,17S)-12,14-difluoro-17-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,18R)-12,14-difluoro-18-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,17S)-12-fluoro-17-methyl-20-methylidene-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,18R)-12-fluoro-18-methyl-20-methylidene-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,17S)-12-fluoro-17-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene
CID 165025437
ethyl (12R)-13-[(1S)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
CID 156662773
(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
CID 159704421
ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589489
(3S,7R,18R)-12,14-difluoro-18-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene
CID 161170525
6-bromo-7-chloro-11-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 4-methyl-2,2-dioxooxathiazolidine-3-carboxylate;7-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 5-bromo-6-chloro-1H-indole-7-carboxylate
CID 167591951
ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 168841833
(7R,18S)-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18-carboxamide;(7R)-13-fluoro-7-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclobutane];(8S)-13-fluoro-8-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclobutane];(7R)-13-fluoro-7-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclopentane];(8S)-13-fluoro-8-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclopentane];(7R)-1',1',13-trifluoro-7-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,3'-cyclobutane]
CID 159041168

Frequently Asked Questions

What is the IUPAC name of (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane?
The IUPAC name of (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane (CID 158265047) is (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane.
What is the SMILES notation for (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane?
The canonical SMILES for (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane is C.C.C.C.C1CCOC1.C1CCOC1.CC(C)(C)[Si](C)(C)Cl.CCOC(=O)C(=CN)c1ncc2c(n1)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O2.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](CNC(=O)OC(C)(C)C)OCOC)[C@@H]1CCC[C@@H]1O3.CC[C@@H](CO)OCOC.CC[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC.CC[C@H](O)CO.CC[C@H](O)CO[Si](C)(C)C(C)(C)C.CO.COCCl.C[C@@H]1COS(=O)(=O)N(C(=O)OC(C)(C)C)C1.NC[C@H](O)CO.O=C1NC[C@H](O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.[2H]CC.[2H]CF.
What is the InChIKey of (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane?
The InChIKey is ITJPNVXKDOAECF-BKVHGAQESA-N. The full InChI is InChI=1S/C30H39FN6O8.C21H21FN6O4.C20H22FN5O4.C12H28O3Si.C10H24O2Si.C9H17NO5S.C6H15ClSi.C6H14O3.C4H10O2.2C4H8O.C3H9NO2.C2H5ClO.C2H6.CH3F.CH4O.4CH4/c1-6-41-28(38)21-13-34-37-15-24-26(35-25(21)37)36(22-8-7-9-23(22)44-24)14-18-10-19(31)11-32-27(18)42-16-20(43-17-40-5)12-33-29(39)45-30(2,3)4;22-12-4-11-8-27-15-2-1-3-16(15)32-17-9-28-18(26-19(17)27)14(7-25-28)20(30)23-6-13(29)10-31-21(11)24-5-12;1-2-29-20(28)13(7-22)17-23-9-16-18(25-17)26(14-4-3-5-15(14)30-16)10-11-6-12(21)8-24-19(11)27;1-8-11(14-10-13-5)9-15-16(6,7)12(2,3)4;1-7-9(11)8-12-13(5,6)10(2,3)4;1-7-5-10(16(12,13)14-6-7)8(11)15-9(2,3)4;1-6(2,3)8(4,5)7;1-3-6(4-7)9-5-8-2;1-2-4(6)3-5;2*1-2-4-5-3-1;4-1-3(6)2-5;1-4-2-3;3*1-2;;;;/h10-11,13,15,20,22-23H,6-9,12,14,16-17H2,1-5H3,(H,33,39);4-5,7,9,13,15-16,29H,1-3,6,8,10H2,(H,23,30);6-9,14-15H,2-5,10,22H2,1H3,(H,24,27);11H,8-10H2,1-7H3;9,11H,7-8H2,1-6H3;7H,5-6H2,1-4H3;1-5H3;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3;2*1-4H2;3,5-6H,1-2,4H2;2H2,1H3;1-2H3;1H3;2H,1H3;4*1H4/t20-,22+,23-;13-,15+,16-;14-,15+;11-;9-;7-;;6-;4-;;;3-;;;;;;;;/m001000.00..0......../s1/i;;;;;;;;;;;;;2*1D;;;;;.
What are the key properties of (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane?
(2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane has a molecular weight of 3043.85 g/mol, XLogP of 21.37, 38 rotatable bonds, 13 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-aminopropane-1,2-diol;(2S)-butane-1,2-diol;tert-butyl-chloro-dimethylsilane;(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol;tert-butyl-[(2S)-2-(methoxymethoxy)butoxy]-dimethylsilane;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazinane-3-carboxylate;chloro(methoxy)methane;deuterioethane;deuterio(fluoro)methane;ethyl 3-amino-2-[(3S,7R)-8-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-2-oxa-8,10,12-triazatricyclo[7.4.0.03,7]trideca-1(13),9,11-trien-11-yl]prop-2-enoate;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane;methanol;(2S)-2-(methoxymethoxy)butan-1-ol;oxolane is sourced from PubChem (CID 158265047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).