(phenylmethyl) N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxy-propanoyl]amino]-6-(3-cyclooctylpropylamino)-6-oxidanylidene-hexyl]carbamate

Systemtic Name: (phenylmethyl) N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxy-propanoyl]amino]-6-(3-cyclooctylpropylamino)-6-oxidanylidene-hexyl]carbamate Openeye Name: benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-benzyloxy-propanoyl]amino]-6-(3-cyclooctylpropylamino)-6-oxo-hexyl]carbamate CAS Name: N-[(5S)-5-[[(2S)-2-[(11-azido-1-oxoundecyl)amino]-1-oxo-3-phenylmethoxypropyl]amino]-6-(3-cyclooctylpropylamino)-6-oxohexyl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3-cyclooctylpropylamino)-6-oxohexyl]carbamate Traditional Name: N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-benzoxy-propanoyl]amino]-6-(3-cyclooctylpropylamino)-6-keto-hexyl]carbamic acid benzyl ester Formula: C46H71N7O6 MolecularWeight: 818.09924

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CCC1)CCCNC(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)C(COCC3=CC=CC=C3)NC(=O)CCCCCCCCCCN=[N+]=[N-]

Isomeric SMILES

C1CCCC(CCC1)CCCNC(=O)[C@H](CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)[C@H](COCC3=CC=CC=C3)NC(=O)CCCCCCCCCCN=[N+]=[N-]

InChI

InChI=1S/C46H71N7O6/c47-53-50-34-20-9-4-2-1-3-8-18-31-43(54)51-42(37-58-35-39-25-14-10-15-26-39)45(56)52-41(44(55)48-33-22-29-38-23-12-6-5-7-13-24-38)30-19-21-32-49-46(57)59-36-40-27-16-11-17-28-40/h10-11,14-17,25-28,38,41-42H,1-9,12-13,18-24,29-37H2,(H,48,55)(H,49,57)(H,51,54)(H,52,56)/t41-,42-/m0/s1