2-[3,6-bis[2-(methylcarbamoylamino)ethyl-(phenylmethyl)amino]-3H-xanthen-9-yl]benzoate

Systemtic Name: 2-[3,6-bis[2-(methylcarbamoylamino)ethyl-(phenylmethyl)amino]-3H-xanthen-9-yl]benzoate Openeye Name: 2-[3,6-bis[benzyl-[2-(methylcarbamoylamino)ethyl]amino]-3H-xanthen-9-yl]benzoate CAS Name: 2-[3,6-bis[2-(methylcarbamoylamino)ethyl-(phenylmethyl)amino]-3H-xanthen-9-yl]benzoate IUPAC Name: 2-[3,6-bis[benzyl-[2-(methylcarbamoylamino)ethyl]amino]-3H-xanthen-9-yl]benzoate Traditional Name: 2-[3,6-bis[benzyl-[2-(methylcarbamoylamino)ethyl]amino]-3H-xanthen-9-yl]benzoate Formula: C42H43N6O5- MolecularWeight: 711.82802

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)NCCN(CC1=CC=CC=C1)C2C=CC3=C(C4=C(C=C(C=C4)N(CCNC(=O)NC)CC5=CC=CC=C5)OC3=C2)C6=CC=CC=C6C(=O)[O-]

Isomeric SMILES

CNC(=O)NCCN(CC1=CC=CC=C1)C2C=CC3=C(C4=C(C=C(C=C4)N(CCNC(=O)NC)CC5=CC=CC=C5)OC3=C2)C6=CC=CC=C6C(=O)[O-]

InChI

InChI=1S/C42H44N6O5/c1-43-41(51)45-21-23-47(27-29-11-5-3-6-12-29)31-17-19-35-37(25-31)53-38-26-32(18-20-36(38)39(35)33-15-9-10-16-34(33)40(49)50)48(24-22-46-42(52)44-2)28-30-13-7-4-8-14-30/h3-20,25-26,31H,21-24,27-28H2,1-2H3,(H,49,50)(H2,43,45,51)(H2,44,46,52)/p-1