2-[2-[[2-[[4-[[[(2R)-2-azanyl-4-phenyl-butanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxidanylidene-ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]ethanoic acid; gadolinium(3+)

Systemtic Name: 2-[2-[[2-[[4-[[[(2R)-2-azanyl-4-phenyl-butanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxidanylidene-ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]ethanoic acid; gadolinium(3+) Openeye Name: 2-[2-[[2-[[4-[[[(2R)-2-amino-4-phenyl-butanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxo-ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) CAS Name: 2-[2-[[2-[[4-[[[(2R)-2-amino-1-oxo-4-phenylbutyl]hydrazo]-oxomethyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) IUPAC Name: 2-[2-[[2-[[4-[[[(2R)-2-amino-4-phenylbutanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) Traditional Name: 2-[2-[[2-[[4-[[[(2R)-2-amino-4-phenyl-butanoyl]amino]carbamoyl]benzyl]amino]-2-keto-ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) Formula: C32H43GdN7O11+3 MolecularWeight: 858.97412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(C(=O)NNC(=O)C2=CC=C(C=C2)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)N.[Gd+3]

Isomeric SMILES

C1=CC=C(C=C1)CC[C@H](C(=O)NNC(=O)C2=CC=C(C=C2)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)N.[Gd+3]

InChI

InChI=1S/C32H43N7O11.Gd/c33-25(11-8-22-4-2-1-3-5-22)32(50)36-35-31(49)24-9-6-23(7-10-24)16-34-26(40)17-37(12-14-38(18-27(41)42)19-28(43)44)13-15-39(20-29(45)46)21-30(47)48;/h1-7,9-10,25H,8,11-21,33H2,(H,34,40)(H,35,49)(H,36,50)(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/t25-;/m1./s1