1-[5-azanyl-4,7,10-tris(3-phenylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one

Systemtic Name: 1-[5-azanyl-4,7,10-tris(3-phenylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one Openeye Name: 1-[5-amino-4,7,10-tris(3-phenylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one CAS Name: 1-[5-amino-4,7,10-tris(1-oxo-3-phenylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-1-heptanone IUPAC Name: 1-[5-amino-4,7,10-tris(3-phenylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]heptan-1-one Traditional Name: 1-(5-amino-4,7,10-trihydrocinnamoyl-1,4,7,10-tetrazacyclododec-1-yl)heptan-1-one Formula: C42H57N5O4 MolecularWeight: 695.93308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)N1CCN(CCN(CC(N(CC1)C(=O)CCC2=CC=CC=C2)N)C(=O)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4

Isomeric SMILES

CCCCCCC(=O)N1CCN(CCN(CC(N(CC1)C(=O)CCC2=CC=CC=C2)N)C(=O)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4

InChI

InChI=1S/C42H57N5O4/c1-2-3-4-14-21-39(48)45-29-28-44(40(49)25-22-35-15-8-5-9-16-35)30-31-46(41(50)26-23-36-17-10-6-11-18-36)34-38(43)47(33-32-45)42(51)27-24-37-19-12-7-13-20-37/h5-13,15-20,38H,2-4,14,21-34,43H2,1H3