2-[4-[4-[(2R)-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-2-[4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]carbonyloxy-propanoyl]piperazin-1-yl]piperidin-1-yl]ethanoic acid

Systemtic Name: 2-[4-[4-[(2R)-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-2-[4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]carbonyloxy-propanoyl]piperazin-1-yl]piperidin-1-yl]ethanoic acid Openeye Name: 2-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxy-phenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxy-propanoyl]piperazin-1-yl]-1-piperidyl]acetic acid CAS Name: 2-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-2-[oxo-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-1-piperidinyl]methoxy]propyl]-1-piperazinyl]-1-piperidinyl]acetic acid IUPAC Name: 2-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid Traditional Name: 2-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxy-phenyl)-2-[4-(2-keto-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxy-propanoyl]piperazino]piperidino]acetic acid Formula: C35H44Br2N6O7 MolecularWeight: 820.56786

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1N2CCN(CC2)C(=O)C(CC3=CC(=C(C(=C3)Br)O)Br)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O)CC(=O)O

Isomeric SMILES

C1CN(CCC1N2CCN(CC2)C(=O)[C@@H](CC3=CC(=C(C(=C3)Br)O)Br)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O)CC(=O)O

InChI

InChI=1S/C35H44Br2N6O7/c36-27-19-23(20-28(37)32(27)46)21-30(33(47)41-17-15-40(16-18-41)25-6-10-39(11-7-25)22-31(44)45)50-35(49)42-12-8-26(9-13-42)43-14-5-24-3-1-2-4-29(24)38-34(43)48/h1-4,19-20,25-26,30,46H,5-18,21-22H2,(H,38,48)(H,44,45)/t30-/m1/s1