C162H148Cl12N46O17 — CID 159961769
benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 159961769) has the molecular formula C162H148Cl12N46O17 and a molecular weight of 3436.71 g/mol. Its IUPAC name is benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.
| Compound Name | benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide |
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| PubChem CID | 159961769 |
| Molecular Formula | C162H148Cl12N46O17 |
| Molecular Weight | 3436.71 g/mol |
| Exact Mass | 3428.84 |
| IUPAC Name | benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide |
| SMILES | Cc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3cnc(C)cn3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1 |
| InChI | InChI=1S/C30H27Cl2N7O3.C30H25Cl2N7O3.C29H28Cl2N10O2.C27H28Cl2N8O3.C23H21Cl2N7O3.C23H19Cl2N7O3/c2*1-19-7-9-21(10-8-19)28-29(32)36-30(35-28)24(16-27(41)42-17-20-5-3-2-4-6-20)34-26(40)14-11-22-15-23(31)12-13-25(22)39-18-33-37-38-39;1-17-3-5-19(6-4-17)27-28(31)38-29(37-27)23(12-26(43)34-15-22-14-32-18(2)13-33-22)36-25(42)10-7-20-11-21(30)8-9-24(20)41-16-35-39-40-41;1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-40-13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37;2*1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h2-10,12-13,15,18,24H,11,14,16-17H2,1H3,(H,34,40)(H,35,36);2-15,18,24H,16-17H2,1H3,(H,34,40)(H,35,36);3-6,8-9,11,13-14,16,23H,7,10,12,15H2,1-2H3,(H,34,43)(H,36,42)(H,37,38);2-5,7-8,14,16,21H,6,9-13,15H2,1H3,(H,31,38)(H,32,33);2-5,7-8,10,12,17H,6,9,11H2,1H3,(H,27,33)(H,28,29)(H,34,35);2-10,12,17H,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/b;14-11+;;;;9-6+/t2*24-;23-;21-;2*17-/m000000/s1 |
| InChIKey | ODKPUWNWAJXFGB-BVTTZNOMSA-N |
| XLogP | 27.18 |
| TPSA | 819.90 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 237 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3436.71 |
| LogP ≤ 5 | 27.18 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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