bis(phenylmethyl) 2,3-bis[bis(2-azanyl-2-methyl-3-oxidanyl-propyl)amino]butanedioate; 4-methylbenzenesulfonic acid

Systemtic Name: bis(phenylmethyl) 2,3-bis[bis(2-azanyl-2-methyl-3-oxidanyl-propyl)amino]butanedioate; 4-methylbenzenesulfonic acid Openeye Name: dibenzyl 2,3-bis[bis(2-amino-3-hydroxy-2-methyl-propyl)amino]butanedioate; 4-methylbenzenesulfonic acid CAS Name: 2,3-bis[bis(2-amino-3-hydroxy-2-methylpropyl)amino]butanedioic acid bis(phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: dibenzyl 2,3-bis[bis(2-amino-3-hydroxy-2-methylpropyl)amino]butanedioate; 4-methylbenzenesulfonic acid Traditional Name: 2,3-bis[bis(2-amino-3-hydroxy-2-methyl-propyl)amino]succinic acid dibenzyl ester; tosylic acid Formula: C76H104N6O26S6 MolecularWeight: 1710.05356

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(CN(CC(C)(CO)N)C(C(C(=O)OCC1=CC=CC=C1)N(CC(C)(CO)N)CC(C)(CO)N)C(=O)OCC2=CC=CC=C2)(CO)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(CN(CC(C)(CO)N)C(C(C(=O)OCC1=CC=CC=C1)N(CC(C)(CO)N)CC(C)(CO)N)C(=O)OCC2=CC=CC=C2)(CO)N

InChI

InChI=1S/C34H56N6O8.6C7H8O3S/c1-31(35,21-41)17-39(18-32(2,36)22-42)27(29(45)47-15-25-11-7-5-8-12-25)28(30(46)48-16-26-13-9-6-10-14-26)40(19-33(3,37)23-43)20-34(4,38)24-44;6*1-6-2-4-7(5-3-6)11(8,9)10/h5-14,27-28,41-44H,15-24,35-38H2,1-4H3;6*2-5H,1H3,(H,8,9,10)