(3S)-3-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-1-oxidanyl-1-oxidanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-butan-2-yl]amino]-3-phenyl-propan-2-yl]amino]butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-1-oxidanyl-1-oxidanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-butan-2-yl]amino]-3-phenyl-propan-2-yl]amino]butanoic acid Openeye Name: (3S)-4-[[(1S)-1-benzyl-2-[[(1S,2R)-1-carboxy-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-propyl]amino]-2-oxo-ethyl]amino]-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2,4-diamino-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-hydroxy-1-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-hydroxy-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-1-benzyl-2-[[(1S,2R)-1-carboxy-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-propyl]amino]-2-keto-ethyl]amino]-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-keto-butanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-keto-butyric acid Formula: C48H69N11O21 MolecularWeight: 1136.12256

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)N)N)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C48H69N11O21/c1-22(76-47-40(79-26(5)63)39(78-25(4)62)38(77-24(3)61)33(80-47)21-75-23(2)60)37(46(73)74)58-43(70)30(17-27-11-7-6-8-12-27)57-42(69)31(19-36(66)67)55-35(65)20-54-41(68)29(13-9-15-53-48(51)52)56-44(71)32-14-10-16-59(32)45(72)28(49)18-34(50)64/h6-8,11-12,22,28-33,37-40,47H,9-10,13-21,49H2,1-5H3,(H2,50,64)(H,54,68)(H,55,65)(H,56,71)(H,57,69)(H,58,70)(H,66,67)(H,73,74)(H4,51,52,53)/t22-,28+,29+,30+,31+,32+,33-,37+,38-,39+,40-,47-/m1/s1