(phenylmethyl) 4-[5,7-bis(azanyl)-1-cyclohexyl-3-methyl-4-(2-methyl-3-naphthalen-1-yl-propanoyl)-3,4-bis(oxidanyl)-6-oxidanylidene-1-pyrrolidin-2-yl-2-sulfonyl-undecan-5-yl]morpholin-4-ium-4-carboxylate

Systemtic Name: (phenylmethyl) 4-[5,7-bis(azanyl)-1-cyclohexyl-3-methyl-4-(2-methyl-3-naphthalen-1-yl-propanoyl)-3,4-bis(oxidanyl)-6-oxidanylidene-1-pyrrolidin-2-yl-2-sulfonyl-undecan-5-yl]morpholin-4-ium-4-carboxylate Openeye Name: benzyl 4-[1,3-diamino-1-[4-cyclohexyl-1,2-dihydroxy-2-methyl-1-[2-methyl-3-(1-naphthyl)propanoyl]-4-pyrrolidin-2-yl-3-sulfonyl-butyl]-2-oxo-heptyl]morpholin-4-ium-4-carboxylate CAS Name: 4-[5,7-diamino-1-cyclohexyl-3,4-dihydroxy-3-methyl-4-[2-methyl-3-(1-naphthalenyl)-1-oxopropyl]-6-oxo-1-(2-pyrrolidinyl)-2-sulfonylundecan-5-yl]-4-morpholin-4-iumcarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[5,7-diamino-1-cyclohexyl-3,4-dihydroxy-3-methyl-4-(2-methyl-3-naphthalen-1-ylpropanoyl)-6-oxo-1-pyrrolidin-2-yl-2-sulfonylundecan-5-yl]morpholin-4-ium-4-carboxylate Traditional Name: 4-[1,3-diamino-1-[4-cyclohexyl-1,2-dihydroxy-2-methyl-1-[2-methyl-3-(1-naphthyl)propanoyl]-4-pyrrolidin-2-yl-3-sulfonyl-butyl]-2-keto-heptyl]morpholin-4-ium-4-carboxylic acid benzyl ester Formula: C48H67N4O9S+ MolecularWeight: 876.13198

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)C(C(C(=O)C(C)CC1=CC=CC2=CC=CC=C21)(C(C)(C(=S(=O)=O)C(C3CCCCC3)C4CCCN4)O)O)(N)[N+]5(CCOCC5)C(=O)OCC6=CC=CC=C6)N

Isomeric SMILES

CCCCC(C(=O)C(C(C(=O)C(C)CC1=CC=CC2=CC=CC=C21)(C(C)(C(=S(=O)=O)C(C3CCCCC3)C4CCCN4)O)O)(N)[N+]5(CCOCC5)C(=O)OCC6=CC=CC=C6)N

InChI

InChI=1S/C48H67N4O9S/c1-4-5-24-39(49)43(54)48(50,52(27-29-60-30-28-52)45(55)61-32-34-16-8-6-9-17-34)47(57,42(53)33(2)31-37-22-14-21-35-18-12-13-23-38(35)37)46(3,56)44(62(58)59)41(40-25-15-26-51-40)36-19-10-7-11-20-36/h6,8-9,12-14,16-18,21-23,33,36,39-41,51,56-57H,4-5,7,10-11,15,19-20,24-32,49-50H2,1-3H3/q+1