(Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-[bis(azanyl)methylideneazaniumyl]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-1-diazonio-but-1-en-2-olate ethanoate

Systemtic Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-[bis(azanyl)methylideneazaniumyl]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-1-diazonio-but-1-en-2-olate ethanoate Openeye Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(benzyloxycarbonylamino)-5-(diaminomethyleneammonio)pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-1-diazonio-but-1-en-2-olate acetate CAS Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneammonio)-1-oxo-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-diazonio-1-buten-2-olate acetate IUPAC Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-1-diazoniobut-1-en-2-olate acetate Traditional Name: (Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(benzyloxycarbonylamino)-5-(diaminomethyleneammonio)pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-1-diazonio-but-1-en-2-olate acetate Formula: C30H47N9O9 MolecularWeight: 677.74908

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=C[N+]#N)[O-])NC(=O)C(C(C)O)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)OCC1=CC=CC=C1.CC(=O)[O-]

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C(=C/[N+]#N)/[O-])NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)OCC1=CC=CC=C1)O.CC(=O)[O-]

InChI

InChI=1S/C28H43N9O7.C2H4O2/c1-16(2)13-21(25(41)34-17(3)22(39)14-33-31)35-26(42)23(18(4)38)37-24(40)20(11-8-12-32-27(29)30)36-28(43)44-15-19-9-6-5-7-10-19;1-2(3)4/h5-7,9-10,14,16-18,20-21,23,38H,8,11-13,15H2,1-4H3,(H8-,29,30,32,34,35,36,37,39,40,41,42,43);1H3,(H,3,4)/b22-14-;/t17-,18+,20-,21-,23-;/m0./s1