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

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-keto-pentanoyl]prolyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid Formula: C52H73N13O12 MolecularWeight: 1072.21592

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)C3CCCN3C(=O)C(CCC(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C52H73N13O12/c1-27(2)43(52(76)77)63-50(74)44(29(4)66)64-48(72)38(22-30-24-56-35-15-7-5-12-32(30)35)60-42(68)26-58-49(73)40-17-11-21-65(40)51(75)37(18-19-41(55)67)61-47(71)39(23-31-25-57-36-16-8-6-13-33(31)36)62-45(69)28(3)59-46(70)34(54)14-9-10-20-53/h5-8,12-13,15-16,24-25,27-29,34,37-40,43-44,56-57,66H,9-11,14,17-23,26,53-54H2,1-4H3,(H2,55,67)(H,58,73)(H,59,70)(H,60,68)(H,61,71)(H,62,69)(H,63,74)(H,64,72)(H,76,77)/t28-,29+,34-,37-,38-,39-,40-,43-,44-/m0/s1