sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide

C191H277F14N27NaO43PS — CID 158847544

IUPACsodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide
SMILESC.C.C.C.CC(C)(C)OC(=O)CC(c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.CC(C)(C)OC(=O)CC(c1ccc(OC(F)F)nc1)n1ccn(CCCc2ccc3c(n2)CCCC3)c1=O.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)CP(C)(C)=O.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(CN(C(=O)NCCCc1ccc2c(n1)CCCC2)C(CC(=O)OC(C)(C)C)c1ccc(OC(F)F)nc1)OC.Nc1ncccc1C=O.O=C(O)CC(c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.O=C1CCCN1.O=CC(F)(F)F.O=CC(F)(F)F.O=S(=O)(O)O.[Na+].[OH-]
InChIInChI=1S/C30H42F2N4O6.C28H36F2N4O4.C28H34F2N4O4.C24H28F2N4O4.C16H25N3O2.C16H21N3O2.C12H24NO4P.C10H18O5.C9H15NO3.C6H6N2O.C4H7NO.2C2HF3O.4CH4.Na.H2O4S.H2O/c1-30(2,3)42-26(37)17-24(21-13-15-25(34-18-21)41-28(31)32)36(19-27(39-4)40-5)29(38)33-16-8-10-22-14-12-20-9-6-7-11-23(20)35-22;2*1-28(2,3)38-25(35)17-23(20-11-13-24(31-18-20)37-26(29)30)34-16-15-33(27(34)36)14-6-8-21-12-10-19-7-4-5-9-22(19)32-21;25-23(26)34-21-10-8-17(15-27-21)20(14-22(31)32)30-13-12-29(24(30)33)11-3-5-18-9-7-16-4-1-2-6-19(16)28-18;2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;1-12(2,3)17-11(15)13-8-6-7-10(14)9-18(4,5)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-6-5(4-9)2-1-3-8-6;6-4-2-1-3-5-4;2*3-2(4,5)1-6;;;;;;1-5(2,3)4;/h12-15,18,24,27-28H,6-11,16-17,19H2,1-5H3,(H,33,38);10-13,18,23,26H,4-9,14-17H2,1-3H3;10-13,15-16,18,23,26H,4-9,14,17H2,1-3H3;7-10,15,20,23H,1-6,11-14H2,(H,31,32);8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);6-9H2,1-5H3,(H,13,15);1-6H3;4-6H2,1-3H3;1-4H,(H2,7,8);1-3H2,(H,5,6);2*1H;4*1H4;;(H2,1,2,3,4);1H2/q;;;;;;;;;;;;;;;;;+1;;/p-1
InChIKeyMKLKADXQDJODTL-UHFFFAOYSA-M
MW3991.47 g/mol
LogP32.28
Rot. Bonds59

About sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide

sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide (PubChem CID 158847544) has the molecular formula C191H277F14N27NaO43PS and a molecular weight of 3991.47 g/mol. Its IUPAC name is sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide.

Molecular Properties

Compound Namesodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide
PubChem CID158847544
Molecular FormulaC191H277F14N27NaO43PS
Molecular Weight3991.47 g/mol
Exact Mass3988.95
IUPAC Namesodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide
SMILESC.C.C.C.CC(C)(C)OC(=O)CC(c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.CC(C)(C)OC(=O)CC(c1ccc(OC(F)F)nc1)n1ccn(CCCc2ccc3c(n2)CCCC3)c1=O.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)CP(C)(C)=O.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(CN(C(=O)NCCCc1ccc2c(n1)CCCC2)C(CC(=O)OC(C)(C)C)c1ccc(OC(F)F)nc1)OC.Nc1ncccc1C=O.O=C(O)CC(c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.O=C1CCCN1.O=CC(F)(F)F.O=CC(F)(F)F.O=S(=O)(O)O.[Na+].[OH-]
InChIInChI=1S/C30H42F2N4O6.C28H36F2N4O4.C28H34F2N4O4.C24H28F2N4O4.C16H25N3O2.C16H21N3O2.C12H24NO4P.C10H18O5.C9H15NO3.C6H6N2O.C4H7NO.2C2HF3O.4CH4.Na.H2O4S.H2O/c1-30(2,3)42-26(37)17-24(21-13-15-25(34-18-21)41-28(31)32)36(19-27(39-4)40-5)29(38)33-16-8-10-22-14-12-20-9-6-7-11-23(20)35-22;2*1-28(2,3)38-25(35)17-23(20-11-13-24(31-18-20)37-26(29)30)34-16-15-33(27(34)36)14-6-8-21-12-10-19-7-4-5-9-22(19)32-21;25-23(26)34-21-10-8-17(15-27-21)20(14-22(31)32)30-13-12-29(24(30)33)11-3-5-18-9-7-16-4-1-2-6-19(16)28-18;2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;1-12(2,3)17-11(15)13-8-6-7-10(14)9-18(4,5)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-6-5(4-9)2-1-3-8-6;6-4-2-1-3-5-4;2*3-2(4,5)1-6;;;;;;1-5(2,3)4;/h12-15,18,24,27-28H,6-11,16-17,19H2,1-5H3,(H,33,38);10-13,18,23,26H,4-9,14-17H2,1-3H3;10-13,15-16,18,23,26H,4-9,14,17H2,1-3H3;7-10,15,20,23H,1-6,11-14H2,(H,31,32);8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);6-9H2,1-5H3,(H,13,15);1-6H3;4-6H2,1-3H3;1-4H,(H2,7,8);1-3H2,(H,5,6);2*1H;4*1H4;;(H2,1,2,3,4);1H2/q;;;;;;;;;;;;;;;;;+1;;/p-1
InChIKeyMKLKADXQDJODTL-UHFFFAOYSA-M
XLogP32.28
TPSA913.16 Ų
H-Bond Donors10
H-Bond Acceptors56
Rotatable Bonds59
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003991.47
LogP ≤ 532.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide?
The IUPAC name of sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide (CID 158847544) is sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide.
What is the SMILES notation for sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide?
The canonical SMILES for sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide is C.C.C.C.CC(C)(C)OC(=O)CC(c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.CC(C)(C)OC(=O)CC(c1ccc(OC(F)F)nc1)n1ccn(CCCc2ccc3c(n2)CCCC3)c1=O.CC(C)(C)OC(=O)N1CCCC1=O.CC(C)(C)OC(=O)NCCCC(=O)CP(C)(C)=O.CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(CN(C(=O)NCCCc1ccc2c(n1)CCCC2)C(CC(=O)OC(C)(C)C)c1ccc(OC(F)F)nc1)OC.Nc1ncccc1C=O.O=C(O)CC(c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)CCCC3)C1=O.O=C1CCCN1.O=CC(F)(F)F.O=CC(F)(F)F.O=S(=O)(O)O.[Na+].[OH-].
What is the InChIKey of sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide?
The InChIKey is MKLKADXQDJODTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H42F2N4O6.C28H36F2N4O4.C28H34F2N4O4.C24H28F2N4O4.C16H25N3O2.C16H21N3O2.C12H24NO4P.C10H18O5.C9H15NO3.C6H6N2O.C4H7NO.2C2HF3O.4CH4.Na.H2O4S.H2O/c1-30(2,3)42-26(37)17-24(21-13-15-25(34-18-21)41-28(31)32)36(19-27(39-4)40-5)29(38)33-16-8-10-22-14-12-20-9-6-7-11-23(20)35-22;2*1-28(2,3)38-25(35)17-23(20-11-13-24(31-18-20)37-26(29)30)34-16-15-33(27(34)36)14-6-8-21-12-10-19-7-4-5-9-22(19)32-21;25-23(26)34-21-10-8-17(15-27-21)20(14-22(31)32)30-13-12-29(24(30)33)11-3-5-18-9-7-16-4-1-2-6-19(16)28-18;2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;1-12(2,3)17-11(15)13-8-6-7-10(14)9-18(4,5)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-5-7(10)11;7-6-5(4-9)2-1-3-8-6;6-4-2-1-3-5-4;2*3-2(4,5)1-6;;;;;;1-5(2,3)4;/h12-15,18,24,27-28H,6-11,16-17,19H2,1-5H3,(H,33,38);10-13,18,23,26H,4-9,14-17H2,1-3H3;10-13,15-16,18,23,26H,4-9,14,17H2,1-3H3;7-10,15,20,23H,1-6,11-14H2,(H,31,32);8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);6-9H2,1-5H3,(H,13,15);1-6H3;4-6H2,1-3H3;1-4H,(H2,7,8);1-3H2,(H,5,6);2*1H;4*1H4;;(H2,1,2,3,4);1H2/q;;;;;;;;;;;;;;;;;+1;;/p-1.
What are the key properties of sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide?
sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide has a molecular weight of 3991.47 g/mol, XLogP of 32.28, 59 rotatable bonds, 10 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminopyridine-3-carbaldehyde;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2,2-dimethoxyethyl-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]amino]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoate;tert-butyl 3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;tert-butyl N-(5-dimethylphosphoryl-4-oxopentyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl 2-oxopyrrolidine-1-carboxylate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid;methane;pyrrolidin-2-one;sulfuric acid;bis(2,2,2-trifluoroacetaldehyde);hydroxide is sourced from PubChem (CID 158847544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).