methyl 2-[[5,9-bis[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)carbamoyl]-1,5,9-triazacyclododec-1-yl]carbonylamino]-3-phenyl-propanoate

Systemtic Name: methyl 2-[[5,9-bis[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)carbamoyl]-1,5,9-triazacyclododec-1-yl]carbonylamino]-3-phenyl-propanoate Openeye Name: methyl 2-[[5,9-bis[(1-benzyl-2-methoxy-2-oxo-ethyl)carbamoyl]-1,5,9-triazacyclododecane-1-carbonyl]amino]-3-phenyl-propanoate CAS Name: 2-[[[5,9-bis[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-oxomethyl]-1,5,9-triazacyclododec-1-yl]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl 2-[[5,9-bis[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-1,5,9-triazacyclododecane-1-carbonyl]amino]-3-phenylpropanoate Traditional Name: 2-[[5,9-bis[(1-benzyl-2-keto-2-methoxy-ethyl)carbamoyl]-1,5,9-triazacyclododecane-1-carbonyl]amino]-3-phenyl-propionic acid methyl ester Formula: C42H54N6O9 MolecularWeight: 786.91296

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)N2CCCN(CCCN(CCC2)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)C(=O)NC(CC4=CC=CC=C4)C(=O)OC

Isomeric SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)N2CCCN(CCCN(CCC2)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)C(=O)NC(CC4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C42H54N6O9/c1-55-37(49)34(28-31-16-7-4-8-17-31)43-40(52)46-22-13-24-47(41(53)44-35(38(50)56-2)29-32-18-9-5-10-19-32)26-15-27-48(25-14-23-46)42(54)45-36(39(51)57-3)30-33-20-11-6-12-21-33/h4-12,16-21,34-36H,13-15,22-30H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)