N-(2-adamantyl)-2-azanyl-N-[2-[2-[(2-azanyl-3-naphthalen-2-yl-propanoyl)amino]ethanoylamino]-3-phenyl-propanoyl]-4-methylsulfinyl-butanamide

Systemtic Name: N-(2-adamantyl)-2-azanyl-N-[2-[2-[(2-azanyl-3-naphthalen-2-yl-propanoyl)amino]ethanoylamino]-3-phenyl-propanoyl]-4-methylsulfinyl-butanamide Openeye Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[[2-amino-3-(2-naphthyl)propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-4-methylsulfinyl-butanamide CAS Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[[2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-4-methylsulfinylbutanamide IUPAC Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]acetyl]amino]-3-phenylpropanoyl]-4-methylsulfinylbutanamide Traditional Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[[2-amino-3-(2-naphthyl)propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-4-methylsulfinyl-butyramide Formula: C39H49N5O5S MolecularWeight: 699.90186

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)CCC(C(=O)N(C1C2CC3CC(C2)CC1C3)C(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)N

Isomeric SMILES

CS(=O)CCC(C(=O)N(C1C2CC3CC(C2)CC1C3)C(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)N

InChI

InChI=1S/C39H49N5O5S/c1-50(49)14-13-32(40)38(47)44(36-30-17-26-15-27(19-30)20-31(36)18-26)39(48)34(22-24-7-3-2-4-8-24)43-35(45)23-42-37(46)33(41)21-25-11-12-28-9-5-6-10-29(28)16-25/h2-12,16,26-27,30-34,36H,13-15,17-23,40-41H2,1H3,(H,42,46)(H,43,45)