2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(2S)-1-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-1-oxidanylidene-6-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoylamino]hexan-2-yl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(2S)-1-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-1-oxidanylidene-6-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoylamino]hexan-2-yl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(1S)-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carbonyl]-5-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]pentyl]amino]-3-oxo-propyl]amino]-2-oxo-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(2S)-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1-piperazinyl]-1-oxo-6-[[1-oxo-2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]hexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(2S)-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1-oxo-6-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]hexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[(1S)-1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carbonyl]-5-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]pentyl]amino]-3-keto-propyl]amino]-2-keto-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C56H83F17N14O19S MolecularWeight: 1611.378474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)NCCCCC(C(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)CCNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

CC(C(=O)NCC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)CCNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C56H83F17N14O19S/c1-36(85-22-20-83(34-45(99)100)18-16-82(33-44(97)98)17-19-84(21-23-85)35-46(101)102)47(103)76-28-39(89)74-6-3-2-4-37(77-38(88)5-7-75-40(90)29-78-8-10-79(30-41(91)92)12-14-81(32-43(95)96)15-13-80(11-9-78)31-42(93)94)48(104)86-24-26-87(27-25-86)107(105,106)56(72,73)54(67,68)52(63,64)50(59,60)49(57,58)51(61,62)53(65,66)55(69,70)71/h36-37H,2-35H2,1H3,(H,74,89)(H,75,90)(H,76,103)(H,77,88)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t36?,37-/m0/s1