Benzyl 5-[8-[(2R)-2-amino-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;methane;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;pyridine-2-carboxylic acid;dihydrochloride
C164H201Cl2N33O32 — CID 159954215
Data last refreshed: (MolForge compound catalog, from PubChem)
About Benzyl 5-[8-[(2R)-2-amino-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;methane;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;pyridine-2-carboxylic acid;dihydrochloride
Benzyl 5-[8-[(2R)-2-amino-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;methane;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;pyridine-2-carboxylic acid;dihydrochloride (PubChem CID 159954215) has the molecular formula C164H201Cl2N33O32 and a molecular weight of 3217.52 g/mol. Its IUPAC name is benzyl 5-[8-[(2R)-2-amino-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;methane;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;pyridine-2-carboxylic acid;dihydrochloride.
Molecular Properties
| Compound Name | Benzyl 5-[8-[(2R)-2-amino-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;methane;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;pyridine-2-carboxylic acid;dihydrochloride |
|---|---|
| PubChem CID | 159954215 |
| Molecular Formula | C164H201Cl2N33O32 |
| Molecular Weight | 3217.52 g/mol |
| Exact Mass | 3214.45 |
| IUPAC Name | benzyl 5-[8-[(2R)-2-amino-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;benzyl 5-[3-methyl-8-[(2R)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate;N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide;methane;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;pyridine-2-carboxylic acid;dihydrochloride |
| SMILES | C.C.C.C.CC(C)[C@@H](N)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@@H](NC(=O)c1ccccn1)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1.CC(C)[C@@H](NC(=O)c1ccccn1)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1.CN1C(=O)N(c2ccc3c(cnn3C(=O)OCc3ccccc3)c2)C2(CCNCC2)C1=O.Cl.Cl.O=C(O)c1ccccn1 |
| InChI | InChI=1S/C34H35N7O6.C33H40N6O7.C28H32N6O5.C26H29N7O4.C23H23N5O4.C10H19NO4.C6H5NO2.4CH4.2ClH/c1-22(2)28(37-29(42)26-11-7-8-16-35-26)30(43)39-17-14-34(15-18-39)31(44)38(3)32(45)40(34)25-12-13-27-24(19-25)20-36-41(27)33(46)47-21-23-9-5-4-6-10-23;1-21(2)26(35-29(42)46-32(3,4)5)27(40)37-16-14-33(15-17-37)28(41)36(6)30(43)38(33)24-12-13-25-23(18-24)19-34-39(25)31(44)45-20-22-10-8-7-9-11-22;1-18(2)23(29)24(35)32-13-11-28(12-14-32)25(36)31(3)26(37)33(28)21-9-10-22-20(15-21)16-30-34(22)27(38)39-17-19-7-5-4-6-8-19;1-16(2)21(29-22(34)20-6-4-5-11-27-20)23(35)32-12-9-26(10-13-32)24(36)31(3)25(37)33(26)18-7-8-19-17(14-18)15-28-30-19;1-26-20(29)23(9-11-24-12-10-23)27(21(26)30)18-7-8-19-17(13-18)14-25-28(19)22(31)32-15-16-5-3-2-4-6-16;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;8-6(9)5-3-1-2-4-7-5;;;;;;/h4-13,16,19-20,22,28H,14-15,17-18,21H2,1-3H3,(H,37,42);7-13,18-19,21,26H,14-17,20H2,1-6H3,(H,35,42);4-10,15-16,18,23H,11-14,17,29H2,1-3H3;4-8,11,14-16,21H,9-10,12-13H2,1-3H3,(H,28,30)(H,29,34);2-8,13-14,24H,9-12,15H2,1H3;6-7H,1-5H3,(H,11,14)(H,12,13);1-4H,(H,8,9);4*1H4;2*1H/t28-;26-;23-;21-;;7-;;;;;;;/m1111.1......./s1 |
| InChIKey | JKDPZFPQFAWMKQ-SLSQBVSQSA-N |
| XLogP | 22.03 |
| TPSA | 775.68 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 231 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3217.52 |
| LogP ≤ 5 | 22.03 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 44 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 159954215 — identifiers, structure, computed properties (public domain)
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