2-[11-(2-azanylethyl)-8-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxidanylidene-ethyl]-4-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid

Systemtic Name: 2-[11-(2-azanylethyl)-8-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxidanylidene-ethyl]-4-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid Openeye Name: 2-[11-(2-aminoethyl)-8-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxo-ethyl]-4-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid CAS Name: 2-[11-(2-aminoethyl)-8-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-4-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid IUPAC Name: 2-[11-(2-aminoethyl)-8-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-4-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid Traditional Name: 2-[11-(2-aminoethyl)-8-[2-[3,5-bis(trifluoromethyl)benzyl]oxy-2-keto-ethyl]-4-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid Formula: C27H39F6N5O6 MolecularWeight: 643.618879

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CCN

Isomeric SMILES

C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CCN

InChI

InChI=1S/C27H39F6N5O6/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)19-44-25(43)18-38-7-2-6-37(17-24(41)42)12-11-36(16-23(39)40)5-1-4-35(8-3-34)9-10-38/h13-15H,1-12,16-19,34H2,(H,39,40)(H,41,42)