2-[4-[2-[[2-[[2-[[2-[[1-azanyl-1-oxidanylidene-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4-[2-[[2-[[2-[[2-[[1-azanyl-1-oxidanylidene-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4-[2-[[2-[[2-[[2-[[2-amino-2-oxo-1-[[4-(pentylcarbamothioylamino)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-[[(pentylamino)-sulfanylidenemethyl]amino]phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4-[2-[[2-[[2-[[2-[[2-amino-1-[4-(amylthiocarbamoylamino)benzyl]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C37H59N11O11S MolecularWeight: 865.99646

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC(=S)NC1=CC=C(C=C1)CC(C(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

CCCCCNC(=S)NC1=CC=C(C=C1)CC(C(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C37H59N11O11S/c1-2-3-4-9-39-37(60)43-27-7-5-26(6-8-27)18-28(36(38)59)44-31(51)21-41-29(49)19-40-30(50)20-42-32(52)22-45-10-12-46(23-33(53)54)14-16-48(25-35(57)58)17-15-47(13-11-45)24-34(55)56/h5-8,28H,2-4,9-25H2,1H3,(H2,38,59)(H,40,50)(H,41,49)(H,42,52)(H,44,51)(H,53,54)(H,55,56)(H,57,58)(H2,39,43,60)