2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-phenylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-phenylmethoxy-butanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-phenylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-phenylmethoxy-butanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-benzyloxy-butanoyl]amino]acetic acid CAS Name: 2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-(4-phenylphenyl)propyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylmethoxybutyl]amino]acetic acid IUPAC Name: 2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetic acid Traditional Name: 2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]prolyl]amino]hexanoyl]amino]-3-benzoxy-butanoyl]amino]acetic acid Formula: C51H64N8O10 MolecularWeight: 949.10146

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)C4=CC=CC=C4)N)OCC5=CC=CC=C5

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC=CC=C4)N)OCC5=CC=CC=C5

InChI

InChI=1S/C51H64N8O10/c1-32(55-48(65)42(29-35-20-24-39(60)25-21-35)57-46(63)40(53)28-34-18-22-38(23-19-34)37-14-7-4-8-15-37)51(68)59-27-11-17-43(59)49(66)56-41(16-9-10-26-52)47(64)58-45(50(67)54-30-44(61)62)33(2)69-31-36-12-5-3-6-13-36/h3-8,12-15,18-25,32-33,40-43,45,60H,9-11,16-17,26-31,52-53H2,1-2H3,(H,54,67)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,61,62)/t32-,33+,40-,41-,42-,43-,45-/m0/s1