dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride

C154H190ClF4Li2N19O37W4 — CID 160966848

IUPACdilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride
SMILESC=CCn1cc(C[C@@H]2CC(=O)[C@@H](N)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)O)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)N[C@H](C(=O)OC)[C@@H](C)O)c2cc(F)ccc21.COC(=O)[C@@H](N)[C@@H](C)O.Cl.[Li+].[Li+].[OH-].[OH-].[W].[W].[W].[W]
InChIInChI=1S/C41H51FN6O10.C38H45FN4O8.C37H43FN4O8.C33H37FN4O6.C5H11NO3.ClH.2Li.2H2O.4W/c1-7-14-47-21-26(28-19-27(42)11-12-31(28)47)18-30-38(53)48-15-13-32(35(48)37(52)46-34(23(2)49)39(54)56-6)57-22-33(50)43-20-25-10-8-9-24(16-25)17-29(36(51)44-30)45-40(55)58-41(3,4)5;1-6-13-42-21-26(28-19-27(39)10-11-30(28)42)17-25-18-31(44)29(41-37(48)51-38(2,3)4)16-23-8-7-9-24(15-23)20-40-33(45)22-50-32-12-14-43(35(25)46)34(32)36(47)49-5;1-5-12-41-20-25(27-18-26(38)9-10-29(27)41)16-24-17-30(43)28(40-36(48)50-37(2,3)4)15-22-7-6-8-23(14-22)19-39-32(44)21-49-31-11-13-42(34(24)45)33(31)35(46)47;1-3-10-37-18-23(25-16-24(34)7-8-27(25)37)14-22-15-28(39)26(35)13-20-5-4-6-21(12-20)17-36-30(40)19-44-29-9-11-38(32(22)41)31(29)33(42)43-2;1-3(7)4(6)5(8)9-2;;;;;;;;;/h7-12,16,19,21,23,29-30,32,34-35,49H,1,13-15,17-18,20,22H2,2-6H3,(H,43,50)(H,44,51)(H,45,55)(H,46,52);6-11,15,19,21,25,29,32,34H,1,12-14,16-18,20,22H2,2-5H3,(H,40,45)(H,41,48);5-10,14,18,20,24,28,31,33H,1,11-13,15-17,19,21H2,2-4H3,(H,39,44)(H,40,48)(H,46,47);3-8,12,16,18,22,26,29,31H,1,9-11,13-15,17,19,35H2,2H3,(H,36,40);3-4,7H,6H2,1-2H3;1H;;;2*1H2;;;;/q;;;;;;2*+1;;;;;;/p-2/t23-,29+,30+,32+,34+,35+;25-,29+,32+,34+;24-,28+,31+,33+;22-,26+,29+,31+;3-,4+;;;;;;;;;/m11111........./s1
InChIKeyDPBWZRWCMOCMLL-RCEDKZJVSA-L
MW3760.00 g/mol
LogP5.09
Rot. Bonds28

About dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride

dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride (PubChem CID 160966848) has the molecular formula C154H190ClF4Li2N19O37W4 and a molecular weight of 3760.00 g/mol. Its IUPAC name is dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride.

Molecular Properties

Compound Namedilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride
PubChem CID160966848
Molecular FormulaC154H190ClF4Li2N19O37W4
Molecular Weight3760.00 g/mol
Exact Mass3758.16
IUPAC Namedilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride
SMILESC=CCn1cc(C[C@@H]2CC(=O)[C@@H](N)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)O)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)N[C@H](C(=O)OC)[C@@H](C)O)c2cc(F)ccc21.COC(=O)[C@@H](N)[C@@H](C)O.Cl.[Li+].[Li+].[OH-].[OH-].[W].[W].[W].[W]
InChIInChI=1S/C41H51FN6O10.C38H45FN4O8.C37H43FN4O8.C33H37FN4O6.C5H11NO3.ClH.2Li.2H2O.4W/c1-7-14-47-21-26(28-19-27(42)11-12-31(28)47)18-30-38(53)48-15-13-32(35(48)37(52)46-34(23(2)49)39(54)56-6)57-22-33(50)43-20-25-10-8-9-24(16-25)17-29(36(51)44-30)45-40(55)58-41(3,4)5;1-6-13-42-21-26(28-19-27(39)10-11-30(28)42)17-25-18-31(44)29(41-37(48)51-38(2,3)4)16-23-8-7-9-24(15-23)20-40-33(45)22-50-32-12-14-43(35(25)46)34(32)36(47)49-5;1-5-12-41-20-25(27-18-26(38)9-10-29(27)41)16-24-17-30(43)28(40-36(48)50-37(2,3)4)15-22-7-6-8-23(14-22)19-39-32(44)21-49-31-11-13-42(34(24)45)33(31)35(46)47;1-3-10-37-18-23(25-16-24(34)7-8-27(25)37)14-22-15-28(39)26(35)13-20-5-4-6-21(12-20)17-36-30(40)19-44-29-9-11-38(32(22)41)31(29)33(42)43-2;1-3(7)4(6)5(8)9-2;;;;;;;;;/h7-12,16,19,21,23,29-30,32,34-35,49H,1,13-15,17-18,20,22H2,2-6H3,(H,43,50)(H,44,51)(H,45,55)(H,46,52);6-11,15,19,21,25,29,32,34H,1,12-14,16-18,20,22H2,2-5H3,(H,40,45)(H,41,48);5-10,14,18,20,24,28,31,33H,1,11-13,15-17,19,21H2,2-4H3,(H,39,44)(H,40,48)(H,46,47);3-8,12,16,18,22,26,29,31H,1,9-11,13-15,17,19,35H2,2H3,(H,36,40);3-4,7H,6H2,1-2H3;1H;;;2*1H2;;;;/q;;;;;;2*+1;;;;;;/p-2/t23-,29+,30+,32+,34+,35+;25-,29+,32+,34+;24-,28+,31+,33+;22-,26+,29+,31+;3-,4+;;;;;;;;;/m11111........./s1
InChIKeyDPBWZRWCMOCMLL-RCEDKZJVSA-L
XLogP5.09
TPSA773.68 Ų
H-Bond Donors14
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003760.00
LogP ≤ 55.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1042

Analyze dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride?
The IUPAC name of dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride (CID 160966848) is dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride.
What is the SMILES notation for dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride?
The canonical SMILES for dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride is C=CCn1cc(C[C@@H]2CC(=O)[C@@H](N)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)O)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.C=CCn1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)N[C@H](C(=O)OC)[C@@H](C)O)c2cc(F)ccc21.COC(=O)[C@@H](N)[C@@H](C)O.Cl.[Li+].[Li+].[OH-].[OH-].[W].[W].[W].[W].
What is the InChIKey of dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride?
The InChIKey is DPBWZRWCMOCMLL-RCEDKZJVSA-L. The full InChI is InChI=1S/C41H51FN6O10.C38H45FN4O8.C37H43FN4O8.C33H37FN4O6.C5H11NO3.ClH.2Li.2H2O.4W/c1-7-14-47-21-26(28-19-27(42)11-12-31(28)47)18-30-38(53)48-15-13-32(35(48)37(52)46-34(23(2)49)39(54)56-6)57-22-33(50)43-20-25-10-8-9-24(16-25)17-29(36(51)44-30)45-40(55)58-41(3,4)5;1-6-13-42-21-26(28-19-27(39)10-11-30(28)42)17-25-18-31(44)29(41-37(48)51-38(2,3)4)16-23-8-7-9-24(15-23)20-40-33(45)22-50-32-12-14-43(35(25)46)34(32)36(47)49-5;1-5-12-41-20-25(27-18-26(38)9-10-29(27)41)16-24-17-30(43)28(40-36(48)50-37(2,3)4)15-22-7-6-8-23(14-22)19-39-32(44)21-49-31-11-13-42(34(24)45)33(31)35(46)47;1-3-10-37-18-23(25-16-24(34)7-8-27(25)37)14-22-15-28(39)26(35)13-20-5-4-6-21(12-20)17-36-30(40)19-44-29-9-11-38(32(22)41)31(29)33(42)43-2;1-3(7)4(6)5(8)9-2;;;;;;;;;/h7-12,16,19,21,23,29-30,32,34-35,49H,1,13-15,17-18,20,22H2,2-6H3,(H,43,50)(H,44,51)(H,45,55)(H,46,52);6-11,15,19,21,25,29,32,34H,1,12-14,16-18,20,22H2,2-5H3,(H,40,45)(H,41,48);5-10,14,18,20,24,28,31,33H,1,11-13,15-17,19,21H2,2-4H3,(H,39,44)(H,40,48)(H,46,47);3-8,12,16,18,22,26,29,31H,1,9-11,13-15,17,19,35H2,2H3,(H,36,40);3-4,7H,6H2,1-2H3;1H;;;2*1H2;;;;/q;;;;;;2*+1;;;;;;/p-2/t23-,29+,30+,32+,34+,35+;25-,29+,32+,34+;24-,28+,31+,33+;22-,26+,29+,31+;3-,4+;;;;;;;;;/m11111........./s1.
What are the key properties of dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride?
dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride has a molecular weight of 3760.00 g/mol, XLogP of 5.09, 28 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride is sourced from PubChem (CID 160966848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).