(2R)-2-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]prolyl]amino]-3-phenyl-propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propionic acid Formula: C56H71N13O15S MolecularWeight: 1198.30604

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N5CCCC5C(=O)NC(CC6=CC=CC=C6)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CS)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CO)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C56H71N13O15S/c57-36(29-70)49(76)64-39(23-34-24-58-37-16-8-7-15-35(34)37)51(78)62-28-48(75)68-19-9-17-43(68)53(80)66-40(22-33-13-5-2-6-14-33)55(82)69-20-10-18-44(69)54(81)65-38(21-32-11-3-1-4-12-32)50(77)61-26-46(73)59-25-45(72)60-27-47(74)63-41(30-71)52(79)67-42(31-85)56(83)84/h1-8,11-16,24,36,38-44,58,70-71,85H,9-10,17-23,25-31,57H2,(H,59,73)(H,60,72)(H,61,77)(H,62,78)(H,63,74)(H,64,76)(H,65,81)(H,66,80)(H,67,79)(H,83,84)/t36-,38-,39-,40-,41-,42-,43-,44-/m0/s1