(2S)-2-[6-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexylamino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[6-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]hexylamino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexylamino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[6-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]hexylamino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexylamino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexylamino]-3-phenyl-propionic acid Formula: C36H46N4O5 MolecularWeight: 614.77424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCCCCNC(CC4=CC=CC=C4)C(=O)O)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCCCCCCN[C@@H](CC4=CC=CC=C4)C(=O)O)N)C)O

InChI

InChI=1S/C36H46N4O5/c1-24-18-29(41)19-25(2)30(24)22-31(37)35(43)40-23-28-15-9-8-14-27(28)21-33(40)34(42)39-17-11-4-3-10-16-38-32(36(44)45)20-26-12-6-5-7-13-26/h5-9,12-15,18-19,31-33,38,41H,3-4,10-11,16-17,20-23,37H2,1-2H3,(H,39,42)(H,44,45)/t31-,32-,33-/m0/s1