5-[[1-[3-[2-(carboxymethyl)-7-[1H-imidazol-2-ylmethyl-(phenylmethyl)carbamoyl]-3-oxidanylidene-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]pentanoic acid

Systemtic Name: 5-[[1-[3-[2-(carboxymethyl)-7-[1H-imidazol-2-ylmethyl-(phenylmethyl)carbamoyl]-3-oxidanylidene-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]pentanoic acid Openeye Name: 5-[[1-[3-[7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylcarbamoyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid CAS Name: 5-[[1-[3-[2-(carboxymethyl)-7-[[1H-imidazol-2-ylmethyl-(phenylmethyl)amino]-oxomethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]pentanoic acid IUPAC Name: 5-[[1-[3-[7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid Traditional Name: 5-[[1-[3-[7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-2-(carboxymethyl)-3-keto-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylcarbamoyl]-4-hydroxy-4-keto-butyl]amino]-5-keto-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]valeric acid Formula: C52H70N12O17 MolecularWeight: 1135.1824

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCCN2CC3=C(C=CC(=C3)C(=O)N(CC4=CC=CC=C4)CC5=NC=CN5)NC(C2=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCCN2CC3=C(C=CC(=C3)C(=O)N(CC4=CC=CC=C4)CC5=NC=CN5)NC(C2=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C52H70N12O17/c65-42(30-59-17-19-60(31-46(72)73)21-23-62(33-48(76)77)24-22-61(20-18-59)32-47(74)75)57-39(10-12-44(68)69)50(79)58-38(9-11-43(66)67)49(78)55-13-4-16-63-28-36-25-35(7-8-37(36)56-40(52(63)81)26-45(70)71)51(80)64(29-41-53-14-15-54-41)27-34-5-2-1-3-6-34/h1-3,5-8,14-15,25,38-40,56H,4,9-13,16-24,26-33H2,(H,53,54)(H,55,78)(H,57,65)(H,58,79)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)