(2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol

C101H150F3N19O28 — CID 158790654

IUPAC(2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol
SMILESC.CC(C)(C)OC(=O)NC[C@@H](O)CO.CCOC.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1O[C@@H](CNC(=O)OC(C)(C)C)COCOC)[C@@H]1CCC[C@@H]1O3.CC[C@@H](O)CO.CC[C@H](O)CNC(=O)OC(C)(C)C.O=C1NC[C@@H](CO)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.OC[C@H]1CO1.[2H]CC
InChIInChI=1S/C30H39FN6O8.C21H21FN6O4.C20H20FN5O4.C9H19NO3.C8H17NO4.C4H10O2.C3H6O2.C3H8O.C2H6.CH4/c1-6-42-28(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)43-20(16-41-17-40-5)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(10-29)31-21(11)24-5-12;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-5-7(11)6-10-8(12)13-9(2,3)4;1-8(2,3)13-7(12)9-4-6(11)5-10;1-2-4(6)3-5;4-1-3-2-5-3;1-3-4-2;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);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);7,11H,5-6H2,1-4H3,(H,10,12);6,10-11H,4-5H2,1-3H3,(H,9,12);4-6H,2-3H2,1H3;3-4H,1-2H2;3H2,1-2H3;1-2H3;1H4/t20-,22+,23-;13-,15+,16-;14-,15+;7-;6-;4-;3-;;;/m0010110.../s1/i;;;;;;;;1D;
InChIKeyISFPFABNBKJSTR-HUGRPAIISA-N
MW2136.42 g/mol
LogP9.36
Rot. Bonds27

About (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol

(2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol (PubChem CID 158790654) has the molecular formula C101H150F3N19O28 and a molecular weight of 2136.42 g/mol. Its IUPAC name is (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol.

Molecular Properties

Compound Name(2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol
PubChem CID158790654
Molecular FormulaC101H150F3N19O28
Molecular Weight2136.42 g/mol
Exact Mass2135.09
IUPAC Name(2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol
SMILESC.CC(C)(C)OC(=O)NC[C@@H](O)CO.CCOC.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1O[C@@H](CNC(=O)OC(C)(C)C)COCOC)[C@@H]1CCC[C@@H]1O3.CC[C@@H](O)CO.CC[C@H](O)CNC(=O)OC(C)(C)C.O=C1NC[C@@H](CO)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.OC[C@H]1CO1.[2H]CC
InChIInChI=1S/C30H39FN6O8.C21H21FN6O4.C20H20FN5O4.C9H19NO3.C8H17NO4.C4H10O2.C3H6O2.C3H8O.C2H6.CH4/c1-6-42-28(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)43-20(16-41-17-40-5)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(10-29)31-21(11)24-5-12;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-5-7(11)6-10-8(12)13-9(2,3)4;1-8(2,3)13-7(12)9-4-6(11)5-10;1-2-4(6)3-5;4-1-3-2-5-3;1-3-4-2;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);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);7,11H,5-6H2,1-4H3,(H,10,12);6,10-11H,4-5H2,1-3H3,(H,9,12);4-6H,2-3H2,1H3;3-4H,1-2H2;3H2,1-2H3;1-2H3;1H4/t20-,22+,23-;13-,15+,16-;14-,15+;7-;6-;4-;3-;;;/m0010110.../s1/i;;;;;;;;1D;
InChIKeyISFPFABNBKJSTR-HUGRPAIISA-N
XLogP9.36
TPSA583.60 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds27
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.42
LogP ≤ 59.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol with MolForge

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Related Compounds

(3S,7R)-12-fluoro-18,18-dihydroxy-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
CID 146662748
(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
CID 146662762
(3S,7R,18R)-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
CID 146662766
(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one
CID 147157319
ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-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
CID 147591221
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
CID 153506578
ethyl (3S,7R)-5-acetyl-8-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methyl]-2-oxa-5,8,10,14,15-pentazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11,13-tetraene-12-carboxylate
CID 153506586
ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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
CID 153506588
ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxy-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
CID 153506611
ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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
CID 153506618
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
CID 153506623
(19R)-14-fluoro-26-[[(7R,18R)-13-fluoro-18-methyl-5-oxo-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-heptaen-7-yl]methoxy]-8,8-dihydroxy-19-methyl-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaen-5-one
CID 156187718

Frequently Asked Questions

What is the IUPAC name of (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol?
The IUPAC name of (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol (CID 158790654) is (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol.
What is the SMILES notation for (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol?
The canonical SMILES for (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol is C.CC(C)(C)OC(=O)NC[C@@H](O)CO.CCOC.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)c[nH]c1=O)[C@@H]1CCC[C@@H]1O3.CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1O[C@@H](CNC(=O)OC(C)(C)C)COCOC)[C@@H]1CCC[C@@H]1O3.CC[C@@H](O)CO.CC[C@H](O)CNC(=O)OC(C)(C)C.O=C1NC[C@@H](CO)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.OC[C@H]1CO1.[2H]CC.
What is the InChIKey of (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol?
The InChIKey is ISFPFABNBKJSTR-HUGRPAIISA-N. The full InChI is InChI=1S/C30H39FN6O8.C21H21FN6O4.C20H20FN5O4.C9H19NO3.C8H17NO4.C4H10O2.C3H6O2.C3H8O.C2H6.CH4/c1-6-42-28(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)43-20(16-41-17-40-5)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(10-29)31-21(11)24-5-12;1-2-29-20(28)13-8-23-26-10-16-18(24-17(13)26)25(14-4-3-5-15(14)30-16)9-11-6-12(21)7-22-19(11)27;1-5-7(11)6-10-8(12)13-9(2,3)4;1-8(2,3)13-7(12)9-4-6(11)5-10;1-2-4(6)3-5;4-1-3-2-5-3;1-3-4-2;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);6-8,10,14-15H,2-5,9H2,1H3,(H,22,27);7,11H,5-6H2,1-4H3,(H,10,12);6,10-11H,4-5H2,1-3H3,(H,9,12);4-6H,2-3H2,1H3;3-4H,1-2H2;3H2,1-2H3;1-2H3;1H4/t20-,22+,23-;13-,15+,16-;14-,15+;7-;6-;4-;3-;;;/m0010110.../s1/i;;;;;;;;1D;.
What are the key properties of (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol?
(2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol has a molecular weight of 2136.42 g/mol, XLogP of 9.36, 27 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-butane-1,2-diol;tert-butyl N-[(2R)-2,3-dihydroxypropyl]carbamate;tert-butyl N-[(2S)-2-hydroxybutyl]carbamate;deuterioethane;ethyl (11S,15R)-16-[[5-fluoro-2-[(2S)-1-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-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,17S)-12-fluoro-17-(hydroxymethyl)-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-heptaen-20-one;methane;methoxyethane;[(2S)-oxiran-2-yl]methanol is sourced from PubChem (CID 158790654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).