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

Systemtic Name: N-(2-adamantyl)-2-azanyl-N-[2-[2-[(2-azanyl-3-phenyl-propanoyl)amino]ethanoylamino]-3-phenyl-propanoyl]-4-methylsulfinyl-butanamide Openeye Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[(2-amino-3-phenyl-propanoyl)amino]acetyl]amino]-3-phenyl-propanoyl]-4-methylsulfinyl-butanamide CAS Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[(2-amino-1-oxo-3-phenylpropyl)amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-4-methylsulfinylbutanamide IUPAC Name: N-(2-adamantyl)-2-amino-N-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-phenylpropanoyl]-4-methylsulfinylbutanamide Traditional Name: N-(2-adamantyl)-2-amino-4-methylsulfinyl-N-[3-phenyl-2-[[2-(phenylalanylamino)acetyl]amino]propanoyl]butyramide Formula: C35H47N5O5S MolecularWeight: 649.84318

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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=CC=CC=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=CC=CC=C5)N)N

InChI

InChI=1S/C35H47N5O5S/c1-46(45)13-12-28(36)34(43)40(32-26-15-24-14-25(17-26)18-27(32)16-24)35(44)30(20-23-10-6-3-7-11-23)39-31(41)21-38-33(42)29(37)19-22-8-4-2-5-9-22/h2-11,24-30,32H,12-21,36-37H2,1H3,(H,38,42)(H,39,41)