C110H92Cl4N26O11 — CID 157326375
(E)-N-[(2S)-4-(1,2-benzoxazol-3-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(5-methyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate (PubChem CID 157326375) has the molecular formula C110H92Cl4N26O11 and a molecular weight of 2095.93 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(1,2-benzoxazol-3-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(5-methyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate.
| Compound Name | (E)-N-[(2S)-4-(1,2-benzoxazol-3-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(5-methyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate |
|---|---|
| PubChem CID | 157326375 |
| Molecular Formula | C110H92Cl4N26O11 |
| Molecular Weight | 2095.93 g/mol |
| Exact Mass | 2092.62 |
| IUPAC Name | (E)-N-[(2S)-4-(1,2-benzoxazol-3-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(5-methyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate |
| SMILES | COC(=O)Nc1ccc2c(c1)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)=NC2.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)nc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1[nH]nc2ccccc12.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1noc2ccccc12 |
| InChI | InChI=1S/C30H26ClN7O4.C27H22ClN7O2.C27H21ClN6O3.C26H23ClN6O2/c1-42-30(41)34-23-10-7-21-17-32-25(24(21)15-23)16-28(39)26(13-19-5-3-2-4-6-19)35-29(40)12-8-20-14-22(31)9-11-27(20)38-18-33-36-37-38;28-20-11-12-25(35-17-29-33-34-35)19(15-20)10-13-27(37)30-24(14-18-6-2-1-3-7-18)26(36)16-23-21-8-4-5-9-22(21)31-32-23;28-20-11-12-24(34-17-29-32-33-34)19(15-20)10-13-27(36)30-23(14-18-6-2-1-3-7-18)25(35)16-22-21-8-4-5-9-26(21)37-31-22;1-18-7-10-22(28-16-18)15-25(34)23(13-19-5-3-2-4-6-19)30-26(35)12-8-20-14-21(27)9-11-24(20)33-17-29-31-32-33/h2-12,14-15,18,26H,13,16-17H2,1H3,(H,34,41)(H,35,40);1-13,15,17,24H,14,16H2,(H,30,37)(H,31,32);1-13,15,17,23H,14,16H2,(H,30,36);2-12,14,16-17,23H,13,15H2,1H3,(H,30,35)/b12-8+;2*13-10+;12-8+/t26-;24-;2*23-/m0000/s1 |
| InChIKey | BETQUHXKGNXQBT-KSZWRIBTSA-N |
| XLogP | 15.52 |
| TPSA | 477.37 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2095.93 |
| LogP ≤ 5 | 15.52 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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