2-[(5S,11S,14R)-11-[3-[bis(azanyl)methylideneamino]propyl]-19-[6-[(6-diazanylpyridin-3-yl)carbonylamino]hexanoylamino]-12-methyl-4,7,10,13,16-pentakis(oxidanylidene)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]ethanoic acid

Systemtic Name: 2-[(5S,11S,14R)-11-[3-[bis(azanyl)methylideneamino]propyl]-19-[6-[(6-diazanylpyridin-3-yl)carbonylamino]hexanoylamino]-12-methyl-4,7,10,13,16-pentakis(oxidanylidene)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]ethanoic acid Openeye Name: 2-[(5S,11S,14R)-11-(3-guanidinopropyl)-19-[6-[(6-hydrazinopyridine-3-carbonyl)amino]hexanoylamino]-14-isopropyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid CAS Name: 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-19-[[6-[[(6-hydrazinyl-3-pyridinyl)-oxomethyl]amino]-1-oxohexyl]amino]-12-methyl-4,7,10,13,16-pentaoxo-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]heneicosa-1(21),17,19-trien-5-yl]acetic acid IUPAC Name: 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-19-[6-[(6-hydrazinylpyridine-3-carbonyl)amino]hexanoylamino]-12-methyl-4,7,10,13,16-pentaoxo-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid Traditional Name: 2-[(5S,11S,14R)-11-(3-guanidinopropyl)-19-[6-[(6-hydrazinonicotinoyl)amino]hexanoylamino]-14-isopropyl-4,7,10,13,16-pentaketo-12-methyl-3,6,9,12,15-pentazabicyclo[15.3.1]heneicosa-1(21),17,19-trien-5-yl]acetic acid Formula: C38H55N13O9 MolecularWeight: 837.925

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)NCC2=CC(=CC(=C2)C(=O)N1)NC(=O)CCCCCNC(=O)C3=CN=C(C=C3)NN)CC(=O)O)CCCN=C(N)N)C

Isomeric SMILES

CC(C)[C@@H]1C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC2=CC(=CC(=C2)C(=O)N1)NC(=O)CCCCCNC(=O)C3=CN=C(C=C3)NN)CC(=O)O)CCCN=C(N)N)C

InChI

InChI=1S/C38H55N13O9/c1-21(2)32-37(60)51(3)27(8-7-13-43-38(39)40)36(59)46-20-30(53)48-26(17-31(54)55)35(58)45-18-22-14-24(34(57)49-32)16-25(15-22)47-29(52)9-5-4-6-12-42-33(56)23-10-11-28(50-41)44-19-23/h10-11,14-16,19,21,26-27,32H,4-9,12-13,17-18,20,41H2,1-3H3,(H,42,56)(H,44,50)(H,45,58)(H,46,59)(H,47,52)(H,48,53)(H,49,57)(H,54,55)(H4,39,40,43)/t26-,27-,32+/m0/s1