CID 157450784

C122H153BBrClK4N38NaO21S7- — CID 157450784

IUPAC—
SMILESC1CCOC1.CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.CCOC(=O)c1cc(Cc2cnc(SC)nc2)c2ccccc2n1.COC(=O)c1cnc(SC)nc1.CSc1ncc(CBr)cn1.CSc1ncc(CO)cn1.CSc1ncc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.CSc1ncc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.CSc1ncc(Cc2cc(C(=O)O)nc3ccccc23)cn1.N.N.N#N.N/N=N/N.N[C@H]1CCOC[C@@H]1O.[Cl-].[H]/N=N/N=N/N.[K][K].[K][K].[N-]=[N+]=N.[Na+].[OH-]
InChIInChI=1S/2C21H22N4O3S.C18H22BNO4.C18H17N3O2S.C16H13N3O2S.C7H8N2O2S.C6H7BrN2S.C6H8N2OS.C5H11NO2.C4H8O.ClH.4K.H3N5.H4N4.HN3.N2.2H3N.Na.H2O/c2*1-29-21-22-10-13(11-23-21)8-14-9-18(24-16-5-3-2-4-15(14)16)20(27)25-17-6-7-28-12-19(17)26;1-6-22-16(21)15-11-13(12-9-7-8-10-14(12)20-15)19-23-17(2,3)18(4,5)24-19;1-3-23-17(22)16-9-13(14-6-4-5-7-15(14)21-16)8-12-10-19-18(24-2)20-11-12;1-22-16-17-8-10(9-18-16)6-11-7-14(15(20)21)19-13-5-3-2-4-12(11)13;1-11-6(10)5-3-8-7(12-2)9-4-5;1-10-6-8-3-5(2-7)4-9-6;1-10-6-7-2-5(4-9)3-8-6;6-4-1-2-8-3-5(4)7;1-2-4-5-3-1;;;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;/h2*2-5,9-11,17,19,26H,6-8,12H2,1H3,(H,25,27);7-11H,6H2,1-5H3;4-7,9-11H,3,8H2,1-2H3;2-5,7-9H,6H2,1H3,(H,20,21);3-4H,1-2H3;3-4H,2H2,1H3;2-3,9H,4H2,1H3;4-5,7H,1-3,6H2;1-4H2;1H;;;;;(H3,1,2,5);(H2,1,4)(H2,2,3);1H;;2*1H3;;1H2/q;;;;;;;;;;;;;;;;;;;;;+1;/p-2/t2*17-,19-;;;;;;;4-,5-;;;;;;;;;;;;;;/m00......0............../s1
InChIKeyVALVEXPTKSBWMH-YSXYQKBLSA-L
MW3017.83 g/mol
LogP10.34
Rot. Bonds29

About CID 157450784

CID 157450784 (PubChem CID 157450784) has the molecular formula C122H153BBrClK4N38NaO21S7- and a molecular weight of 3017.83 g/mol.

Molecular Properties

Compound NameCID 157450784
PubChem CID157450784
Molecular FormulaC122H153BBrClK4N38NaO21S7-
Molecular Weight3017.83 g/mol
Exact Mass3013.75
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.CCOC(=O)c1cc(Cc2cnc(SC)nc2)c2ccccc2n1.COC(=O)c1cnc(SC)nc1.CSc1ncc(CBr)cn1.CSc1ncc(CO)cn1.CSc1ncc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.CSc1ncc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.CSc1ncc(Cc2cc(C(=O)O)nc3ccccc23)cn1.N.N.N#N.N/N=N/N.N[C@H]1CCOC[C@@H]1O.[Cl-].[H]/N=N/N=N/N.[K][K].[K][K].[N-]=[N+]=N.[Na+].[OH-]
InChIInChI=1S/2C21H22N4O3S.C18H22BNO4.C18H17N3O2S.C16H13N3O2S.C7H8N2O2S.C6H7BrN2S.C6H8N2OS.C5H11NO2.C4H8O.ClH.4K.H3N5.H4N4.HN3.N2.2H3N.Na.H2O/c2*1-29-21-22-10-13(11-23-21)8-14-9-18(24-16-5-3-2-4-15(14)16)20(27)25-17-6-7-28-12-19(17)26;1-6-22-16(21)15-11-13(12-9-7-8-10-14(12)20-15)19-23-17(2,3)18(4,5)24-19;1-3-23-17(22)16-9-13(14-6-4-5-7-15(14)21-16)8-12-10-19-18(24-2)20-11-12;1-22-16-17-8-10(9-18-16)6-11-7-14(15(20)21)19-13-5-3-2-4-12(11)13;1-11-6(10)5-3-8-7(12-2)9-4-5;1-10-6-8-3-5(2-7)4-9-6;1-10-6-7-2-5(4-9)3-8-6;6-4-1-2-8-3-5(4)7;1-2-4-5-3-1;;;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;/h2*2-5,9-11,17,19,26H,6-8,12H2,1H3,(H,25,27);7-11H,6H2,1-5H3;4-7,9-11H,3,8H2,1-2H3;2-5,7-9H,6H2,1H3,(H,20,21);3-4H,1-2H3;3-4H,2H2,1H3;2-3,9H,4H2,1H3;4-5,7H,1-3,6H2;1-4H2;1H;;;;;(H3,1,2,5);(H2,1,4)(H2,2,3);1H;;2*1H3;;1H2/q;;;;;;;;;;;;;;;;;;;;;+1;/p-2/t2*17-,19-;;;;;;;4-,5-;;;;;;;;;;;;;;/m00......0............../s1
InChIKeyVALVEXPTKSBWMH-YSXYQKBLSA-L
XLogP10.34
TPSA953.17 Ų
H-Bond Donors15
H-Bond Acceptors56
Rotatable Bonds29
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003017.83
LogP ≤ 510.34
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

CID 159235098
CID 159235098
lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide
CID 159917534
sodium;(3R,4S)-4-aminooxan-3-ol;4-bromo-1,3-dimethylpyrazole;4-[4-(chloromethyl)phenyl]-1,3-dimethylpyrazole;deca-1,3,5,7,9-pentayne;[4-(1,3-dimethylpyrazol-4-yl)phenyl]methanol;4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-(3-hydroxyoxan-4-yl)-5-methylpyridine-2-carboxamide;4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-5-methylpyridine-2-carboxylic acid;ethyl 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-5-methylpyridine-2-carboxylate;ethyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;3-hydroxy-1,2-dihydrobenzotriazole;[4-(hydroxymethyl)phenyl]boronic acid;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;octahexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-tritriacontayne;phosphanylphosphane;thionyl dichloride;hydroxide;hydrochloride
CID 161075854
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]quinoline-2-carboxamide
CID 53307086
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767685
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 53307897
(2R)-2-acetamido-3-phenylpropanoic acid;(3R,4S)-4-aminooxan-3-ol;bis(2-[4-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione);2-bromo-1,3-thiazole;deca-1,3,5,7,9-pentayne;bis(dodeca-2,4,6,8,10-pentayne);ethyl 5-methyl-4-[[4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]pyridine-2-carboxylate;ethyl 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;ethyl 5-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-2-carboxylate;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;2-[4-(hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-2-carboxamide;phosphane;tetradeca-1,3,5,7,9,11,13-heptayne;tribromophosphane;trideca-1,3,5,7,9,11-hexayne
CID 159300628
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 53307455
4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 134306736
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150962121
N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-methoxyquinoline-4-carboxamide
CID 91785243

Frequently Asked Questions

What is the IUPAC name of CID 157450784?
The IUPAC name of CID 157450784 (CID 157450784) is not available.
What is the SMILES notation for CID 157450784?
The canonical SMILES for CID 157450784 is C1CCOC1.CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.CCOC(=O)c1cc(Cc2cnc(SC)nc2)c2ccccc2n1.COC(=O)c1cnc(SC)nc1.CSc1ncc(CBr)cn1.CSc1ncc(CO)cn1.CSc1ncc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.CSc1ncc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3ccccc23)cn1.CSc1ncc(Cc2cc(C(=O)O)nc3ccccc23)cn1.N.N.N#N.N/N=N/N.N[C@H]1CCOC[C@@H]1O.[Cl-].[H]/N=N/N=N/N.[K][K].[K][K].[N-]=[N+]=N.[Na+].[OH-].
What is the InChIKey of CID 157450784?
The InChIKey is VALVEXPTKSBWMH-YSXYQKBLSA-L. The full InChI is InChI=1S/2C21H22N4O3S.C18H22BNO4.C18H17N3O2S.C16H13N3O2S.C7H8N2O2S.C6H7BrN2S.C6H8N2OS.C5H11NO2.C4H8O.ClH.4K.H3N5.H4N4.HN3.N2.2H3N.Na.H2O/c2*1-29-21-22-10-13(11-23-21)8-14-9-18(24-16-5-3-2-4-15(14)16)20(27)25-17-6-7-28-12-19(17)26;1-6-22-16(21)15-11-13(12-9-7-8-10-14(12)20-15)19-23-17(2,3)18(4,5)24-19;1-3-23-17(22)16-9-13(14-6-4-5-7-15(14)21-16)8-12-10-19-18(24-2)20-11-12;1-22-16-17-8-10(9-18-16)6-11-7-14(15(20)21)19-13-5-3-2-4-12(11)13;1-11-6(10)5-3-8-7(12-2)9-4-5;1-10-6-8-3-5(2-7)4-9-6;1-10-6-7-2-5(4-9)3-8-6;6-4-1-2-8-3-5(4)7;1-2-4-5-3-1;;;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;/h2*2-5,9-11,17,19,26H,6-8,12H2,1H3,(H,25,27);7-11H,6H2,1-5H3;4-7,9-11H,3,8H2,1-2H3;2-5,7-9H,6H2,1H3,(H,20,21);3-4H,1-2H3;3-4H,2H2,1H3;2-3,9H,4H2,1H3;4-5,7H,1-3,6H2;1-4H2;1H;;;;;(H3,1,2,5);(H2,1,4)(H2,2,3);1H;;2*1H3;;1H2/q;;;;;;;;;;;;;;;;;;;;;+1;/p-2/t2*17-,19-;;;;;;;4-,5-;;;;;;;;;;;;;;/m00......0............../s1.
What are the key properties of CID 157450784?
CID 157450784 has a molecular weight of 3017.83 g/mol, XLogP of 10.34, 29 rotatable bonds, 15 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157450784 is sourced from PubChem (CID 157450784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).