N1,N3-bis[2-(2-azanylethylsulfanyl)-3-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-tert-butyl-phenyl]benzene-1,3-dicarboxamide

Systemtic Name: N1,N3-bis[2-(2-azanylethylsulfanyl)-3-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-tert-butyl-phenyl]benzene-1,3-dicarboxamide Openeye Name: N1,N3-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]benzene-1,3-dicarboxamide CAS Name: N1,N3-bis[2-(2-aminoethylthio)-5-tert-butyl-3-[[(2S)-2,6-diamino-1-oxohexyl]amino]phenyl]benzene-1,3-dicarboxamide IUPAC Name: 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]benzene-1,3-dicarboxamide Traditional Name: N,N'-bis[2-(2-aminoethylthio)-5-tert-butyl-3-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]isophthalamide Formula: C44H68N10O4S2 MolecularWeight: 865.20532

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)NC(=O)C(CCCCN)N)SCCN)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C(=CC(=C3)C(C)(C)C)NC(=O)C(CCCCN)N)SCCN

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)NC(=O)[C@H](CCCCN)N)SCCN)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C(=CC(=C3)C(C)(C)C)NC(=O)[C@H](CCCCN)N)SCCN

InChI

InChI=1S/C44H68N10O4S2/c1-43(2,3)29-23-33(37(59-20-18-47)35(25-29)53-41(57)31(49)14-7-9-16-45)51-39(55)27-12-11-13-28(22-27)40(56)52-34-24-30(44(4,5)6)26-36(38(34)60-21-19-48)54-42(58)32(50)15-8-10-17-46/h11-13,22-26,31-32H,7-10,14-21,45-50H2,1-6H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t31-,32-/m0/s1