(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[[(2S)-1-[(2S)-2-amino-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-phenyl-propanoyl]prolyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propionic acid Formula: C54H70N10O12 MolecularWeight: 1051.1934

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=CC=C6)N

InChI

InChI=1S/C54H70N10O12/c1-4-31(2)45(62-51(72)44-22-13-23-63(44)52(73)37(55)25-33-15-7-5-8-16-33)53(74)64-24-14-21-43(64)50(71)61-42(30-66)49(70)60-41(29-65)48(69)58-39(27-35-28-56-38-20-12-11-19-36(35)38)47(68)57-32(3)46(67)59-40(54(75)76)26-34-17-9-6-10-18-34/h5-12,15-20,28,31-32,37,39-45,56,65-66H,4,13-14,21-27,29-30,55H2,1-3H3,(H,57,68)(H,58,69)(H,59,67)(H,60,70)(H,61,71)(H,62,72)(H,75,76)/t31-,32-,37-,39-,40-,41-,42-,43-,44-,45-/m0/s1