methyl (2S)-2-[[4-(1-adamantyl)quinolin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoate

Systemtic Name: methyl (2S)-2-[[4-(1-adamantyl)quinolin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoate Openeye Name: methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-5-guanidino-pentanoate CAS Name: (2S)-2-[[[4-(1-adamantyl)-2-quinolinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate Traditional Name: (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-5-guanidino-valeric acid methyl ester Formula: C27H35N5O3 MolecularWeight: 477.5985

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCCN=C(N)N)NC(=O)C1=NC2=CC=CC=C2C(=C1)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=NC2=CC=CC=C2C(=C1)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H35N5O3/c1-35-25(34)22(7-4-8-30-26(28)29)32-24(33)23-12-20(19-5-2-3-6-21(19)31-23)27-13-16-9-17(14-27)11-18(10-16)15-27/h2-3,5-6,12,16-18,22H,4,7-11,13-15H2,1H3,(H,32,33)(H4,28,29,30)/t16?,17?,18?,22-,27?/m0/s1