(2S)-2-[[4-(2-adamantyl)piperazin-1-yl]carbonylamino]-3-[4-(5-methoxy-2-methyl-3-oxidanylidene-pyridazin-4-yl)phenyl]propanoic acid

Systemtic Name: (2S)-2-[[4-(2-adamantyl)piperazin-1-yl]carbonylamino]-3-[4-(5-methoxy-2-methyl-3-oxidanylidene-pyridazin-4-yl)phenyl]propanoic acid Openeye Name: (2S)-2-[[4-(2-adamantyl)piperazine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxo-pyridazin-4-yl)phenyl]propanoic acid CAS Name: (2S)-2-[[[4-(2-adamantyl)-1-piperazinyl]-oxomethyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxo-4-pyridazinyl)phenyl]propanoic acid IUPAC Name: (2S)-2-[[4-(2-adamantyl)piperazine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid Traditional Name: (2S)-2-[[4-(2-adamantyl)piperazine-1-carbonyl]amino]-3-[4-(3-keto-5-methoxy-2-methyl-pyridazin-4-yl)phenyl]propionic acid Formula: C30H39N5O5 MolecularWeight: 549.66116

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C(=C(C=N1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)N3CCN(CC3)C4C5CC6CC(C5)CC4C6

Isomeric SMILES

CN1C(=O)C(=C(C=N1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)N3CCN(CC3)C4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C30H39N5O5/c1-33-28(36)26(25(40-2)17-31-33)21-5-3-18(4-6-21)16-24(29(37)38)32-30(39)35-9-7-34(8-10-35)27-22-12-19-11-20(14-22)15-23(27)13-19/h3-6,17,19-20,22-24,27H,7-16H2,1-2H3,(H,32,39)(H,37,38)/t19?,20?,22?,23?,24-,27?/m0/s1