(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[2-(2-azanylethanoylamino)ethanoylamino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[2-(2-azanylethanoylamino)ethanoylamino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-(glycylamino)acetyl]amino]-4-methyl-pentanoyl]amino]acetyl]prolyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C52H67N11O12 MolecularWeight: 1038.15488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)NC(=O)CNC(=O)CN

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN

InChI

InChI=1S/C52H67N11O12/c1-29(2)21-38(59-44(66)27-55-43(65)25-53)48(70)56-28-45(67)63-20-10-15-42(63)51(73)58-31(4)46(68)60-40(24-34-26-54-37-14-9-8-13-36(34)37)50(72)61-39(22-32-11-6-5-7-12-32)49(71)57-30(3)47(69)62-41(52(74)75)23-33-16-18-35(64)19-17-33/h5-9,11-14,16-19,26,29-31,38-42,54,64H,10,15,20-25,27-28,53H2,1-4H3,(H,55,65)(H,56,70)(H,57,71)(H,58,73)(H,59,66)(H,60,68)(H,61,72)(H,62,69)(H,74,75)/t30-,31-,38-,39-,40-,41-,42-/m0/s1