1-[4,7,10-tris(2-azanyl-3-phenyl-propanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one

Systemtic Name: 1-[4,7,10-tris(2-azanyl-3-phenyl-propanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one Openeye Name: 1-[4,7,10-tris(2-amino-3-phenyl-propanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one CAS Name: 1-[4,7,10-tris(2-amino-1-oxo-3-phenylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-1-heptanone IUPAC Name: 1-[4,7,10-tris(2-amino-3-phenylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one Traditional Name: 1-(4,7,10-triphenylalanyl-1,4,7,10-tetrazacyclododec-1-yl)heptan-1-one Formula: C42H59N7O4 MolecularWeight: 725.96236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)N1CCN(CCN(CCN(CC1)C(=O)C(CC2=CC=CC=C2)N)C(=O)C(CC3=CC=CC=C3)N)C(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

CCCCCCC(=O)N1CCN(CCN(CCN(CC1)C(=O)C(CC2=CC=CC=C2)N)C(=O)C(CC3=CC=CC=C3)N)C(=O)C(CC4=CC=CC=C4)N

InChI

InChI=1S/C42H59N7O4/c1-2-3-4-14-21-39(50)46-22-24-47(40(51)36(43)30-33-15-8-5-9-16-33)26-28-49(42(53)38(45)32-35-19-12-7-13-20-35)29-27-48(25-23-46)41(52)37(44)31-34-17-10-6-11-18-34/h5-13,15-20,36-38H,2-4,14,21-32,43-45H2,1H3