43716 <common-name>(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>3000504</pubchem-id> <chemical-formula>C25H44N14O8</chemical-formula> <weight nil="true"/> <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">2016-06-03T10:01:15Z</created-at> <updated-at type="dateTime">2026-03-31T18:01:15Z</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>[H]\C(NC(O)=N)=C1/N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1</moldb-smiles> <moldb-formula>C25H44N14O8</moldb-formula> <moldb-inchi>InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9+/t11-,12-,13+,14-,16-,18-/m0/s1</moldb-inchi> <moldb-inchikey>JNIIDKODPGHQSS-MCKTVZHLSA-N</moldb-inchikey> <moldb-average-mass type="decimal">668.717</moldb-average-mass> <moldb-mono-mass type="decimal">668.346654433</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2272096</chemspider-id> <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>CHEM042611</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>chemicalize.org</stoff-ident-origin> <stoff-ident-id>SI00000693</stoff-ident-id> <susdat-id>NS00009837</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>397.85000000000014</moldb-polar-surface-area> <moldb-refractivity>186.56450000000007</moldb-refractivity> <moldb-polarizability>65.98238439175464</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>22</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>2.700751869787033</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.81819306630239</moldb-pka-strongest-basic> <moldb-physiological-charge>4</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-1.16</moldb-alogps-logp> <moldb-alogps-logs>-3.61</moldb-alogps-logs> <moldb-alogps-solubility>1.63e-01 g/l</moldb-alogps-solubility> </compound>