(2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-yl-pyrrolidin-2-yl]carbonylamino]-2-oxidanylidene-hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-yl-pyrrolidin-2-yl]carbonylamino]-2-oxidanylidene-hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[3-[[(2S,3R)-3-isopropenyl-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: (2S)-2-[[3-[[[(2S,3R)-3-(1-methylethenyl)-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: (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[3-[[(2S,3R)-3-isopropenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazinoylamino)butanoyl]amino]butanoyl]prolyl]amino]-2-keto-hexanoyl]amino]-3-phenyl-propionic acid Formula: C38H51N7O8 MolecularWeight: 733.85364

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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)C2C(CCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C3=NC=CN=C3)C(=C)C

Isomeric SMILES

CCCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3)C(=C)C

InChI

InChI=1S/C38H51N7O8/c1-8-12-26(32(46)36(50)42-27(38(52)53)19-24-13-10-9-11-14-24)41-35(49)31-25(21(2)3)15-18-45(31)37(51)30(23(6)7)44-34(48)29(22(4)5)43-33(47)28-20-39-16-17-40-28/h9-11,13-14,16-17,20,22-23,25-27,29-31H,2,8,12,15,18-19H2,1,3-7H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26?,27+,29+,30+,31+/m1/s1