(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]prolyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]prolyl]amino]glutaric acid Formula: C57H80N16O17 MolecularWeight: 1261.3421

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CN=CN5)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N6CCCC6C(=O)NC(CCC(=O)O)C(=O)O)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)O

InChI

InChI=1S/C57H80N16O17/c1-29(74)46(59)55(87)72-19-7-12-42(72)54(86)70-41(23-33-26-61-28-64-33)52(84)68-39(21-31-24-62-35-10-4-3-9-34(31)35)50(82)69-40(22-32-25-60-27-63-32)51(83)66-37(14-16-44(76)77)48(80)65-36(11-5-6-18-58)49(81)71-47(30(2)75)56(88)73-20-8-13-43(73)53(85)67-38(57(89)90)15-17-45(78)79/h3-4,9-10,24-30,36-43,46-47,62,74-75H,5-8,11-23,58-59H2,1-2H3,(H,60,63)(H,61,64)(H,65,80)(H,66,83)(H,67,85)(H,68,84)(H,69,82)(H,70,86)(H,71,81)(H,76,77)(H,78,79)(H,89,90)/t29-,30-,36+,37+,38+,39+,40+,41+,42+,43+,46+,47+/m1/s1