C126H143ClN14O11 — CID 158422689
N'-(2-aminoethyl)ethane-1,2-diamine;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]ethanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;hydrochloride (PubChem CID 158422689) has the molecular formula C126H143ClN14O11 and a molecular weight of 2065.07 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]ethanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;hydrochloride.
| Compound Name | N'-(2-aminoethyl)ethane-1,2-diamine;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]ethanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;hydrochloride |
|---|---|
| PubChem CID | 158422689 |
| Molecular Formula | C126H143ClN14O11 |
| Molecular Weight | 2065.07 g/mol |
| Exact Mass | 2063.07 |
| IUPAC Name | N'-(2-aminoethyl)ethane-1,2-diamine;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]ethanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;hydrochloride |
| SMILES | CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OCc4ccccc4)cc3)c2)c1.Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OCc4ccccc4)cc3)c2)n(-c2cccc(CN)c2)n1.Cl.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(OCc4ccccc4)cc3)c2)c1 |
| InChI | InChI=1S/C38H39N3O2.C37H34N4O2.C37H38N4O2.C10H18O5.C4H13N3.ClH/c1-3-28-11-8-14-34(23-28)41-36(21-27(2)40-41)37(42)24-31-12-7-13-33(22-31)38(39-25-29-15-16-29)32-17-19-35(20-18-32)43-26-30-9-5-4-6-10-30;1-26-20-35(41(40-26)33-13-7-12-32(23-33)38-2)36(42)22-29-10-6-11-31(21-29)37(39-24-27-14-15-27)30-16-18-34(19-17-30)43-25-28-8-4-3-5-9-28;1-26-19-35(41(40-26)33-12-6-10-30(21-33)23-38)36(42)22-29-9-5-11-32(20-29)37(39-24-27-13-14-27)31-15-17-34(18-16-31)43-25-28-7-3-2-4-8-28;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;5-1-3-7-4-2-6;/h4-14,17-23,29,38-39H,3,15-16,24-26H2,1-2H3;3-13,16-21,23,27,37,39H,14-15,22,24-25H2,1H3;2-12,15-21,27,37,39H,13-14,22-25,38H2,1H3;1-6H3;7H,1-6H2;1H |
| InChIKey | SYSNCXUROIWWJJ-UHFFFAOYSA-N |
| XLogP | 24.18 |
| TPSA | 324.73 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 152 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2065.07 |
| LogP ≤ 5 | 24.18 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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