2,4-bis[2-carboxyethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

Systemtic Name: 2,4-bis[2-carboxyethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid Openeye Name: 2,4-bis[2-carboxyethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid CAS Name: 2,4-bis[[2-carboxyethyl-[(4-phenoxyphenyl)methyl]amino]-oxomethyl]cyclobutane-1,3-dicarboxylic acid IUPAC Name: 2,4-bis[2-carboxyethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid Traditional Name: 2,4-bis[2-carboxyethyl-(4-phenoxybenzyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid Formula: C40H38N2O12 MolecularWeight: 738.73592

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OC2=CC=C(C=C2)CN(CCC(=O)O)C(=O)C3C(C(C3C(=O)O)C(=O)N(CCC(=O)O)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)CN(CCC(=O)O)C(=O)C3C(C(C3C(=O)O)C(=O)N(CCC(=O)O)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C40H38N2O12/c43-31(44)19-21-41(23-25-11-15-29(16-12-25)53-27-7-3-1-4-8-27)37(47)33-35(39(49)50)34(36(33)40(51)52)38(48)42(22-20-32(45)46)24-26-13-17-30(18-14-26)54-28-9-5-2-6-10-28/h1-18,33-36H,19-24H2,(H,43,44)(H,45,46)(H,49,50)(H,51,52)