356034 <common-name>5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid</common-name> <description>5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has the chemical formula C42H64N12O14. With an average molecular weight of 961.00 g/mol, 5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is a heavy molecule.</description> <cas>1414595-49-5</cas> <pubchem-id>102486241</pubchem-id> <chemical-formula>C42H64N12O14</chemical-formula> <weight>961</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-09-01T01:09:22Z</created-at> <updated-at type="dateTime">2026-09-01T01:09:22Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C1CN(CCN(CCN1CC(=O)O)C(CCC(=O)NCCCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)C(=O)O)CC(=O)O</moldb-smiles> <moldb-formula>C42H64N12O14</moldb-formula> <moldb-inchi>InChI=1S/C42H64N12O14/c43-42(44)46-14-6-10-27-37(63)47-23-33(56)48-30(22-34(57)58)40(66)51-29(21-26-7-2-1-3-8-26)39(65)50-28(38(64)49-27)9-4-5-13-45-32(55)12-11-31(41(67)68)54-19-17-52(24-35(59)60)15-16-53(18-20-54)25-36(61)62/h1-3,7-8,27-31H,4-6,9-25H2,(H,45,55)(H,47,63)(H,48,56)(H,49,64)(H,50,65)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,67,68)(H4,43,44,46)/t27-,28-,29+,30-,31?/m0/s1</moldb-inchi> <moldb-inchikey>NRPCBYZZKTZCKW-SJXZDAAPSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">960.4664948</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-10</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM351927</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0306284</sync-id> <structure-inchikey>NRPCBYZZKTZCKW-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000004000000020800000001000000880000000000004020000000000000000040000041020000200011000000004000000000010800020000000000100000000000000000000008400000000000020001000080000000004001100000000000000014000008000000000100000000000020100000400002000020a0010002000000020000080000020000000008000100000010000000000008000400000000010800000000000000108000000000000000000800000800000000001000000000801000400000000100000000000000040000000000040a220000002010000000000000800002048000000010502000000000000200000080000000100</structure-fingerprint> 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