methyl 3-azanyl-2-[2-[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]ethanoylamino]-3-phenyl-propanoyl]adamantane-1-carboxylate

Systemtic Name: methyl 3-azanyl-2-[2-[2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]ethanoylamino]-3-phenyl-propanoyl]adamantane-1-carboxylate Openeye Name: methyl 3-amino-2-[2-[[2-[(2-amino-4-methylsulfanyl-butanoyl)amino]acetyl]amino]-3-phenyl-propanoyl]adamantane-1-carboxylate CAS Name: 3-amino-2-[2-[[2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-1-adamantanecarboxylic acid methyl ester IUPAC Name: methyl 3-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate Traditional Name: 3-amino-2-[2-[[2-[[2-amino-4-(methylthio)butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]adamantane-1-carboxylic acid methyl ester Formula: C28H40N4O5S MolecularWeight: 544.706

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C12CC3CC(C1)CC(C3)(C2C(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C(CCSC)N)N

Isomeric SMILES

COC(=O)C12CC3CC(C1)CC(C3)(C2C(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C(CCSC)N)N

InChI

InChI=1S/C28H40N4O5S/c1-37-26(36)27-12-18-10-19(13-27)15-28(30,14-18)24(27)23(34)21(11-17-6-4-3-5-7-17)32-22(33)16-31-25(35)20(29)8-9-38-2/h3-7,18-21,24H,8-16,29-30H2,1-2H3,(H,31,35)(H,32,33)