(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2R)-2-azanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2R)-2-azanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]amino]-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butoxycarbonylamino)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-tert-butoxy-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-oxanyl]amino]-2-[[(2S)-2-[[(2R)-2-amino-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]amino]-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butoxycarbonylamino)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-4-tert-butoxy-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propionic acid Formula: C60H84N10O20 MolecularWeight: 1265.36396

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)NC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CNC(=O)OC(C)(C)C)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@@H](CNC(=O)OC(C)(C)C)N

InChI

InChI=1S/C60H84N10O20/c1-30(2)22-40(65-51(77)38(61)28-63-58(84)90-60(10,11)12)52(78)67-42(25-46(75)70-56-48(64-31(3)71)50(87-34(6)74)49(86-33(5)73)45(88-56)29-85-32(4)72)54(80)68-43(26-47(76)89-59(7,8)9)55(81)66-41(24-36-27-62-39-21-17-16-20-37(36)39)53(79)69-44(57(82)83)23-35-18-14-13-15-19-35/h13-21,27,30,38,40-45,48-50,56,62H,22-26,28-29,61H2,1-12H3,(H,63,84)(H,64,71)(H,65,77)(H,66,81)(H,67,78)(H,68,80)(H,69,79)(H,70,75)(H,82,83)/t38-,40+,41+,42+,43+,44+,45-,48-,49-,50-,56-/m1/s1