(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate

C147H180BBrN28O24S — CID 158833168

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C/B1OC(C)(C)C(C)(C)O1.CC(c1ccc(CCCOCC(=O)O)nc1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(/C=C/COCC(=O)OC(C)(C)C)nc3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(Br)nc3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(CCCOCC(=O)OC(C)(C)C)nc3)c2)c(N)nn1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C31H38N6O5.C31H36N6O5.C25H26N6O4.C23H32N4O3S.C22H21BrN6O2.C15H27BO5/c2*1-21(22-12-13-24(33-16-22)9-8-14-40-19-29(38)42-31(2,3)4)37-18-23(17-34-37)26-15-27(35-36-30(26)32)25-10-6-7-11-28(25)41-20-39-5;1-16(17-8-9-19(27-12-17)5-4-10-35-15-24(33)34)31-14-18(13-28-31)21-11-22(29-30-25(21)26)20-6-2-3-7-23(20)32;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5;1-14(15-7-8-21(23)25-10-15)29-12-16(11-26-29)18-9-19(27-28-22(18)24)17-5-3-4-6-20(17)31-13-30-2;1-13(2,3)19-12(17)11-18-10-8-9-16-20-14(4,5)15(6,7)21-16/h6-7,10-13,15-18,21H,8-9,14,19-20H2,1-5H3,(H2,32,36);6-13,15-18,21H,14,19-20H2,1-5H3,(H2,32,36);2-3,6-9,11-14,16,32H,4-5,10,15H2,1H3,(H2,26,30)(H,33,34);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29);3-12,14H,13H2,1-2H3,(H2,24,28);8-9H,10-11H2,1-7H3/b;9-8+;;;;9-8+/t;;;13-,17+,18-,20+;;/m...0../s1
InChIKeyIXHMHVRBZHKKRE-ZHVSNABDSA-N
MW2846.01 g/mol
LogP22.65
Rot. Bonds52

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate (PubChem CID 158833168) has the molecular formula C147H180BBrN28O24S and a molecular weight of 2846.01 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate
PubChem CID158833168
Molecular FormulaC147H180BBrN28O24S
Molecular Weight2846.01 g/mol
Exact Mass2843.27
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C/B1OC(C)(C)C(C)(C)O1.CC(c1ccc(CCCOCC(=O)O)nc1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(/C=C/COCC(=O)OC(C)(C)C)nc3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(Br)nc3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(CCCOCC(=O)OC(C)(C)C)nc3)c2)c(N)nn1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C31H38N6O5.C31H36N6O5.C25H26N6O4.C23H32N4O3S.C22H21BrN6O2.C15H27BO5/c2*1-21(22-12-13-24(33-16-22)9-8-14-40-19-29(38)42-31(2,3)4)37-18-23(17-34-37)26-15-27(35-36-30(26)32)25-10-6-7-11-28(25)41-20-39-5;1-16(17-8-9-19(27-12-17)5-4-10-35-15-24(33)34)31-14-18(13-28-31)21-11-22(29-30-25(21)26)20-6-2-3-7-23(20)32;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5;1-14(15-7-8-21(23)25-10-15)29-12-16(11-26-29)18-9-19(27-28-22(18)24)17-5-3-4-6-20(17)31-13-30-2;1-13(2,3)19-12(17)11-18-10-8-9-16-20-14(4,5)15(6,7)21-16/h6-7,10-13,15-18,21H,8-9,14,19-20H2,1-5H3,(H2,32,36);6-13,15-18,21H,14,19-20H2,1-5H3,(H2,32,36);2-3,6-9,11-14,16,32H,4-5,10,15H2,1H3,(H2,26,30)(H,33,34);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29);3-12,14H,13H2,1-2H3,(H2,24,28);8-9H,10-11H2,1-7H3/b;9-8+;;;;9-8+/t;;;13-,17+,18-,20+;;/m...0../s1
InChIKeyIXHMHVRBZHKKRE-ZHVSNABDSA-N
XLogP22.65
TPSA685.78 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds52
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.01
LogP ≤ 522.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate (CID 158833168) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate is CC(C)(C)OC(=O)COC/C=C/B1OC(C)(C)C(C)(C)O1.CC(c1ccc(CCCOCC(=O)O)nc1)n1cc(-c2cc(-c3ccccc3O)nnc2N)cn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(/C=C/COCC(=O)OC(C)(C)C)nc3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(Br)nc3)c2)c(N)nn1.COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(CCCOCC(=O)OC(C)(C)C)nc3)c2)c(N)nn1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate?
The InChIKey is IXHMHVRBZHKKRE-ZHVSNABDSA-N. The full InChI is InChI=1S/C31H38N6O5.C31H36N6O5.C25H26N6O4.C23H32N4O3S.C22H21BrN6O2.C15H27BO5/c2*1-21(22-12-13-24(33-16-22)9-8-14-40-19-29(38)42-31(2,3)4)37-18-23(17-34-37)26-15-27(35-36-30(26)32)25-10-6-7-11-28(25)41-20-39-5;1-16(17-8-9-19(27-12-17)5-4-10-35-15-24(33)34)31-14-18(13-28-31)21-11-22(29-30-25(21)26)20-6-2-3-7-23(20)32;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5;1-14(15-7-8-21(23)25-10-15)29-12-16(11-26-29)18-9-19(27-28-22(18)24)17-5-3-4-6-20(17)31-13-30-2;1-13(2,3)19-12(17)11-18-10-8-9-16-20-14(4,5)15(6,7)21-16/h6-7,10-13,15-18,21H,8-9,14,19-20H2,1-5H3,(H2,32,36);6-13,15-18,21H,14,19-20H2,1-5H3,(H2,32,36);2-3,6-9,11-14,16,32H,4-5,10,15H2,1H3,(H2,26,30)(H,33,34);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29);3-12,14H,13H2,1-2H3,(H2,24,28);8-9H,10-11H2,1-7H3/b;9-8+;;;;9-8+/t;;;13-,17+,18-,20+;;/m...0../s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate has a molecular weight of 2846.01 g/mol, XLogP of 22.65, 52 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[3-[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetic acid;4-[1-[1-(6-bromo-3-pyridinyl)ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine;tert-butyl 2-[(E)-3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]prop-2-enoxy]acetate;tert-butyl 2-[3-[5-[1-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]propoxy]acetate;tert-butyl 2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]acetate is sourced from PubChem (CID 158833168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).