(2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[(3S)-2-[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-methyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid Formula: C23H34N4O5S2 MolecularWeight: 510.66986

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CC2=CC=CC=C2CC1C(=O)NC(CCSC)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C23H34N4O5S2/c1-13(2)19(26-20(28)16(24)12-33)22(30)27-11-15-7-5-4-6-14(15)10-18(27)21(29)25-17(23(31)32)8-9-34-3/h4-7,13,16-19,33H,8-12,24H2,1-3H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-,19-/m0/s1