(2S)-2-[[(3R)-2-[(3S,4S)-3-[(2R,3S)-2-azanyl-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-2-[[(3R)-2-[(3S,4S)-3-[(2R,3S)-2-azanyl-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[(3R)-2-[(3S,4S)-3-[(2R,3S)-2-amino-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid CAS Name: (2S)-2-[[[(3R)-2-[(3S,4S)-3-[(2R,3S)-2-amino-3-methyl-1-oxopentoxy]-4-methyl-1-oxooctyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(3R)-2-[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid Traditional Name: (2S)-2-[[(3R)-2-[(3S,4S)-3-[(2R,3S)-2-amino-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propionic acid Formula: C28H43N3O6 MolecularWeight: 517.65752

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C)C(CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC(C)C(=O)O)OC(=O)C(C(C)CC)N

Isomeric SMILES

CCCC[C@H](C)[C@H](CC(=O)N1CC2=CC=CC=C2C[C@@H]1C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@@H]([C@@H](C)CC)N

InChI

InChI=1S/C28H43N3O6/c1-6-8-11-18(4)23(37-28(36)25(29)17(3)7-2)15-24(32)31-16-21-13-10-9-12-20(21)14-22(31)26(33)30-19(5)27(34)35/h9-10,12-13,17-19,22-23,25H,6-8,11,14-16,29H2,1-5H3,(H,30,33)(H,34,35)/t17-,18-,19-,22+,23-,25+/m0/s1