2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate

C161H191BrCl12N22O21 — CID 161223325

IUPAC2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
SMILESC.CC(=O)CCCBr.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCCC(C)=O)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCCc1ccc3cccnc3n1)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCc1cc3cccnc3nc1C)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(CNC2)C1)c1cc(Cl)cc(Cl)c1.Cc1nc2c(cc1CCN1CC3(CC(C(=O)N[C@@H](CC(=O)O)c4cc(Cl)cc(Cl)c4)C3)C1)CCCN2.Nc1ncccc1C=O.O=C(O)C[C@H](NC(=O)C1CC2(C1)CN(CCCc1ccc3c(n1)NCCC3)C2)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/2C28H30Cl2N4O3.2C27H32Cl2N4O3.C22H28Cl2N2O4.C17H20Cl2N2O3.C6H6N2O.C5H9BrO.CH4/c1-17-18(8-19-4-3-6-31-26(19)32-17)5-7-34-15-28(16-34)13-21(14-28)27(36)33-24(12-25(35)37-2)20-9-22(29)11-23(30)10-20;1-37-25(35)13-24(19-10-21(29)12-22(30)11-19)33-27(36)20-14-28(15-20)16-34(17-28)9-3-5-23-7-6-18-4-2-8-31-26(18)32-23;1-16-17(7-18-3-2-5-30-25(18)31-16)4-6-33-14-27(15-33)12-20(13-27)26(36)32-23(11-24(34)35)19-8-21(28)10-22(29)9-19;28-20-9-18(10-21(29)11-20)23(12-24(34)35)32-26(36)19-13-27(14-19)15-33(16-27)8-2-4-22-6-5-17-3-1-7-30-25(17)31-22;1-14(27)4-3-5-26-12-22(13-26)10-16(11-22)21(29)25-19(9-20(28)30-2)15-6-17(23)8-18(24)7-15;1-24-15(22)5-14(10-2-12(18)4-13(19)3-10)21-16(23)11-6-17(7-11)8-20-9-17;7-6-5(4-9)2-1-3-8-6;1-5(7)3-2-4-6;/h3-4,6,8-11,21,24H,5,7,12-16H2,1-2H3,(H,33,36);2,4,6-8,10-12,20,24H,3,5,9,13-17H2,1H3,(H,33,36);7-10,20,23H,2-6,11-15H2,1H3,(H,30,31)(H,32,36)(H,34,35);5-6,9-11,19,23H,1-4,7-8,12-16H2,(H,30,31)(H,32,36)(H,34,35);6-8,16,19H,3-5,9-13H2,1-2H3,(H,25,29);2-4,11,14,20H,5-9H2,1H3,(H,21,23);1-4H,(H2,7,8);2-4H2,1H3;1H4/t2*24-;2*23-;19-;14-;;;/m000000.../s1
InChIKeyUXULLGALUPXYJG-CICXDDFYSA-N
MW3275.77 g/mol
LogP28.66
Rot. Bonds52

About 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate

2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate (PubChem CID 161223325) has the molecular formula C161H191BrCl12N22O21 and a molecular weight of 3275.77 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
PubChem CID161223325
Molecular FormulaC161H191BrCl12N22O21
Molecular Weight3275.77 g/mol
Exact Mass3267.00
IUPAC Name2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate
SMILESC.CC(=O)CCCBr.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCCC(C)=O)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCCc1ccc3cccnc3n1)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCc1cc3cccnc3nc1C)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(CNC2)C1)c1cc(Cl)cc(Cl)c1.Cc1nc2c(cc1CCN1CC3(CC(C(=O)N[C@@H](CC(=O)O)c4cc(Cl)cc(Cl)c4)C3)C1)CCCN2.Nc1ncccc1C=O.O=C(O)C[C@H](NC(=O)C1CC2(C1)CN(CCCc1ccc3c(n1)NCCC3)C2)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/2C28H30Cl2N4O3.2C27H32Cl2N4O3.C22H28Cl2N2O4.C17H20Cl2N2O3.C6H6N2O.C5H9BrO.CH4/c1-17-18(8-19-4-3-6-31-26(19)32-17)5-7-34-15-28(16-34)13-21(14-28)27(36)33-24(12-25(35)37-2)20-9-22(29)11-23(30)10-20;1-37-25(35)13-24(19-10-21(29)12-22(30)11-19)33-27(36)20-14-28(15-20)16-34(17-28)9-3-5-23-7-6-18-4-2-8-31-26(18)32-23;1-16-17(7-18-3-2-5-30-25(18)31-16)4-6-33-14-27(15-33)12-20(13-27)26(36)32-23(11-24(34)35)19-8-21(28)10-22(29)9-19;28-20-9-18(10-21(29)11-20)23(12-24(34)35)32-26(36)19-13-27(14-19)15-33(16-27)8-2-4-22-6-5-17-3-1-7-30-25(17)31-22;1-14(27)4-3-5-26-12-22(13-26)10-16(11-22)21(29)25-19(9-20(28)30-2)15-6-17(23)8-18(24)7-15;1-24-15(22)5-14(10-2-12(18)4-13(19)3-10)21-16(23)11-6-17(7-11)8-20-9-17;7-6-5(4-9)2-1-3-8-6;1-5(7)3-2-4-6;/h3-4,6,8-11,21,24H,5,7,12-16H2,1-2H3,(H,33,36);2,4,6-8,10-12,20,24H,3,5,9,13-17H2,1H3,(H,33,36);7-10,20,23H,2-6,11-15H2,1H3,(H,30,31)(H,32,36)(H,34,35);5-6,9-11,19,23H,1-4,7-8,12-16H2,(H,30,31)(H,32,36)(H,34,35);6-8,16,19H,3-5,9-13H2,1-2H3,(H,25,29);2-4,11,14,20H,5-9H2,1H3,(H,21,23);1-4H,(H2,7,8);2-4H2,1H3;1H4/t2*24-;2*23-;19-;14-;;;/m000000.../s1
InChIKeyUXULLGALUPXYJG-CICXDDFYSA-N
XLogP28.66
TPSA574.15 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003275.77
LogP ≤ 528.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate (CID 161223325) is 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate is C.CC(=O)CCCBr.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCCC(C)=O)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCCc1ccc3cccnc3n1)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(C1)CN(CCc1cc3cccnc3nc1C)C2)c1cc(Cl)cc(Cl)c1.COC(=O)C[C@H](NC(=O)C1CC2(CNC2)C1)c1cc(Cl)cc(Cl)c1.Cc1nc2c(cc1CCN1CC3(CC(C(=O)N[C@@H](CC(=O)O)c4cc(Cl)cc(Cl)c4)C3)C1)CCCN2.Nc1ncccc1C=O.O=C(O)C[C@H](NC(=O)C1CC2(C1)CN(CCCc1ccc3c(n1)NCCC3)C2)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
The InChIKey is UXULLGALUPXYJG-CICXDDFYSA-N. The full InChI is InChI=1S/2C28H30Cl2N4O3.2C27H32Cl2N4O3.C22H28Cl2N2O4.C17H20Cl2N2O3.C6H6N2O.C5H9BrO.CH4/c1-17-18(8-19-4-3-6-31-26(19)32-17)5-7-34-15-28(16-34)13-21(14-28)27(36)33-24(12-25(35)37-2)20-9-22(29)11-23(30)10-20;1-37-25(35)13-24(19-10-21(29)12-22(30)11-19)33-27(36)20-14-28(15-20)16-34(17-28)9-3-5-23-7-6-18-4-2-8-31-26(18)32-23;1-16-17(7-18-3-2-5-30-25(18)31-16)4-6-33-14-27(15-33)12-20(13-27)26(36)32-23(11-24(34)35)19-8-21(28)10-22(29)9-19;28-20-9-18(10-21(29)11-20)23(12-24(34)35)32-26(36)19-13-27(14-19)15-33(16-27)8-2-4-22-6-5-17-3-1-7-30-25(17)31-22;1-14(27)4-3-5-26-12-22(13-26)10-16(11-22)21(29)25-19(9-20(28)30-2)15-6-17(23)8-18(24)7-15;1-24-15(22)5-14(10-2-12(18)4-13(19)3-10)21-16(23)11-6-17(7-11)8-20-9-17;7-6-5(4-9)2-1-3-8-6;1-5(7)3-2-4-6;/h3-4,6,8-11,21,24H,5,7,12-16H2,1-2H3,(H,33,36);2,4,6-8,10-12,20,24H,3,5,9,13-17H2,1H3,(H,33,36);7-10,20,23H,2-6,11-15H2,1H3,(H,30,31)(H,32,36)(H,34,35);5-6,9-11,19,23H,1-4,7-8,12-16H2,(H,30,31)(H,32,36)(H,34,35);6-8,16,19H,3-5,9-13H2,1-2H3,(H,25,29);2-4,11,14,20H,5-9H2,1H3,(H,21,23);1-4H,(H2,7,8);2-4H2,1H3;1H4/t2*24-;2*23-;19-;14-;;;/m000000.../s1.
What are the key properties of 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate?
2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate has a molecular weight of 3275.77 g/mol, XLogP of 28.66, 52 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;5-bromopentan-2-one;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;(3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid;methane;methyl (3S)-3-(2-azaspiro[3.3]heptane-6-carbonylamino)-3-(3,5-dichlorophenyl)propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-[3-(1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate;methyl (3S)-3-(3,5-dichlorophenyl)-3-[[2-(4-oxopentyl)-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoate is sourced from PubChem (CID 161223325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).