(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-5-hydroxy-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-5-hydroxy-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-5-hydroxy-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-5-hydroxy-5-keto-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-valeric acid Formula: C45H69N11O16 MolecularWeight: 1020.09346

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)O

InChI

InChI=1S/C45H69N11O16/c1-22(2)17-32(45(71)72)54-42(68)31(18-25-19-48-28-10-6-5-9-26(25)28)53-43(69)33(21-57)55-38(64)23(3)50-40(66)29(11-7-8-16-46)51-41(67)30(13-15-36(62)63)52-44(70)37(24(4)58)56-34(59)20-49-39(65)27(47)12-14-35(60)61/h5-6,9-10,19,22-24,27,29-33,37,48,57-58H,7-8,11-18,20-21,46-47H2,1-4H3,(H,49,65)(H,50,66)(H,51,67)(H,52,70)(H,53,69)(H,54,68)(H,55,64)(H,56,59)(H,60,61)(H,62,63)(H,71,72)/t23-,24+,27-,29-,30-,31-,32-,33-,37-/m0/s1