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

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-1-oxo-3-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]propyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-propanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C43H61N9O19 MolecularWeight: 1007.99334

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)OCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C43H61N9O19/c1-21(53)66-20-31-34(68-22(2)54)35(69-23(3)55)36(70-24(4)56)42(71-31)67-19-26(44)40(63)52-15-9-13-30(52)39(62)50-27(12-8-14-47-43(45)46)37(60)48-18-32(57)49-28(17-33(58)59)38(61)51-29(41(64)65)16-25-10-6-5-7-11-25/h5-7,10-11,26-31,34-36,42H,8-9,12-20,44H2,1-4H3,(H,48,60)(H,49,57)(H,50,62)(H,51,61)(H,58,59)(H,64,65)(H4,45,46,47)/t26-,27-,28-,29-,30-,31+,34+,35-,36-,42-/m0/s1