methyl (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[6-[[(2S,8S)-2-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-6-oxidanylidene-hexanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoate chloride

Systemtic Name: methyl (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[6-[[(2S,8S)-2-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-6-oxidanylidene-hexanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoate chloride Openeye Name: methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[6-[[(2S,8S)-2-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-6-oxo-hexanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoate chloride CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[6-[[(2S,8S)-2-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-1,6-dioxohexyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-phenylpropanoic acid methyl ester chloride IUPAC Name: methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[6-[[(2S,8S)-2-(hydroxymethyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-6-oxohexanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate chloride Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[6-keto-6-[[(2S,8S)-2-methylol-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]hexanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid methyl ester chloride Formula: C42H67ClN10O11 MolecularWeight: 923.49478

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)CCCCC(=O)NCC2CC[N+]3=C(N2)NC(CC3)CO.[Cl-]

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO)O.[Cl-]

InChI

InChI=1S/C42H66N10O11.ClH/c1-24(2)19-30(38(59)48-31(21-33(43)55)39(60)50-32(41(62)63-5)20-27-11-7-6-8-12-27)49-40(61)36(26(4)54)51-37(58)25(3)45-35(57)14-10-9-13-34(56)44-22-28-15-17-52-18-16-29(23-53)47-42(52)46-28;/h6-8,11-12,24-26,28-32,36,53-54H,9-10,13-23H2,1-5H3,(H9,43,44,45,46,47,48,49,50,51,55,56,57,58,59,60,61);1H/t25-,26+,28-,29-,30-,31-,32-,36-;/m0./s1