(2R)-2-[[(3S)-3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]pyrrolidin-2-yl]carbonylamino]-2-oxidanylidene-hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2R)-2-[[(3S)-3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]pyrrolidin-2-yl]carbonylamino]-2-oxidanylidene-hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2R)-2-[[(3S)-3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2R)-2-[[(3S)-3-[[[(2S,4R)-4-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methoxy]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]butyl]amino]-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,2-dioxohexyl]amino]-3-phenylpropanoic acid IUPAC Name: (2R)-2-[[(3S)-3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2R)-2-[[(3S)-3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazinoylamino)butanoyl]amino]butanoyl]prolyl]amino]-2-keto-hexanoyl]amino]-3-phenyl-propionic acid Formula: C45H56N8O10 MolecularWeight: 868.97374

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCC[C@@H](C(=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33-,35+,36+,37+/m1/s1