(3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-3-[(2R,3S)-2-azanyl-3-phenylmethoxy-butanoyl]oxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-1-phenylmethoxycarbonyl-1,2-diazinan-3-yl]carbonyl-phenylmethoxy-amino]propanoyl]-methyl-amino]propanoyl]-1-phenylmethoxycarbonyl-1,2-diazinane-3-carboxylic acid

Systemtic Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-3-[(2R,3S)-2-azanyl-3-phenylmethoxy-butanoyl]oxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-1-phenylmethoxycarbonyl-1,2-diazinan-3-yl]carbonyl-phenylmethoxy-amino]propanoyl]-methyl-amino]propanoyl]-1-phenylmethoxycarbonyl-1,2-diazinane-3-carboxylic acid Openeye Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-3-[(2R,3S)-2-amino-3-benzyloxy-butanoyl]oxy-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]-1-benzyloxycarbonyl-hexahydropyridazine-3-carbonyl]-benzyloxy-amino]propanoyl]-methyl-amino]propanoyl]-1-benzyloxycarbonyl-hexahydropyridazine-3-carboxylic acid CAS Name: (3S)-2-[(2R)-2-[[(2S)-2-[[[(3R)-2-[(2S,3S)-3-[(2R,3S)-2-amino-1-oxo-3-phenylmethoxybutoxy]-4-methyl-1-oxo-2-(phenylmethoxycarbonylamino)pentyl]-1-phenylmethoxycarbonyl-3-diazinanyl]-oxomethyl]-phenylmethoxyamino]-1-oxopropyl]-methylamino]-1-oxopropyl]-1-phenylmethoxycarbonyl-3-diazinanecarboxylic acid IUPAC Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-3-[(2R,3S)-2-amino-3-phenylmethoxybutanoyl]oxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-1-phenylmethoxycarbonyldiazinane-3-carbonyl]-phenylmethoxyamino]propanoyl]-methylamino]propanoyl]-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid Traditional Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-3-[(2R,3S)-2-amino-3-benzoxy-butanoyl]oxy-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]-1-carbobenzoxy-hexahydropyridazine-3-carbonyl]-benzoxy-amino]propanoyl]-methyl-amino]propanoyl]-1-carbobenzoxy-hexahydropyridazine-3-carboxylic acid Formula: C65H78N8O16 MolecularWeight: 1227.35882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(C(=O)N1C(CCCN1C(=O)OCC2=CC=CC=C2)C(=O)N(C(C)C(=O)N(C)C(C)C(=O)N3C(CCCN3C(=O)OCC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6)OC(=O)C(C(C)OCC7=CC=CC=C7)N

Isomeric SMILES

C[C@@H]([C@H](C(=O)O[C@H]([C@@H](C(=O)N1[C@H](CCCN1C(=O)OCC2=CC=CC=C2)C(=O)N([C@@H](C)C(=O)N(C)[C@H](C)C(=O)N3[C@@H](CCCN3C(=O)OCC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6)C(C)C)N)OCC7=CC=CC=C7

InChI

InChI=1S/C65H78N8O16/c1-43(2)56(89-62(80)54(66)46(5)84-38-47-24-12-7-13-25-47)55(67-63(81)85-39-48-26-14-8-15-27-48)60(77)71-52(34-22-36-69(71)64(82)86-40-49-28-16-9-17-29-49)59(76)73(88-42-51-32-20-11-21-33-51)45(4)57(74)68(6)44(3)58(75)72-53(61(78)79)35-23-37-70(72)65(83)87-41-50-30-18-10-19-31-50/h7-21,24-33,43-46,52-56H,22-23,34-42,66H2,1-6H3,(H,67,81)(H,78,79)/t44-,45+,46+,52-,53+,54-,55+,56+/m1/s1