(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]prolyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C55H82N16O18 MolecularWeight: 1255.33598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC2=CN=CN2)C(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N)O

InChI

InChI=1S/C55H82N16O18/c1-25(2)16-35(65-44(77)26(3)62-49(82)38(21-72)68-50(83)39(22-73)69-51(84)40(23-74)70-53(86)43(57)29(6)75)48(81)64-34(13-14-42(56)76)54(87)71-15-9-12-41(71)52(85)63-28(5)45(78)66-36(18-31-20-58-24-60-31)47(80)61-27(4)46(79)67-37(55(88)89)17-30-19-59-33-11-8-7-10-32(30)33/h7-8,10-11,19-20,24-29,34-41,43,59,72-75H,9,12-18,21-23,57H2,1-6H3,(H2,56,76)(H,58,60)(H,61,80)(H,62,82)(H,63,85)(H,64,81)(H,65,77)(H,66,78)(H,67,79)(H,68,83)(H,69,84)(H,70,86)(H,88,89)/t26-,27-,28-,29+,34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1