Structural Complex
Chemical ID: X8S
IUPAC Name: (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCSCCCc1ccccc1)NCc1ccc[n](->[Ru]234(<-[n]5ccccc5-c5cccc[n]->25)<-[n]2ccccc2-c2cccc(-c5cccc[n]->35)[n]->42)c1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C50 H54 N8 O3 Ru S
Molecular weight: 948.151
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 15
Heavy Atoms: 63
Systematic name
Program Version Descriptor
ACDLabs 12.01 (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c(cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cccc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C)C
InChI InChI 1.03 InChI=1S/C23H31N3O3S.C15H11N3.C12H12N2.Ru/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28);1-11H;3-8H,1-2H3;/t20-;;;/m1.../s1
InChIKey InChI 1.03 VDKTVIRKVDYNFG-BOPOOPDGSA-N
SMILES_CANONICAL CACTVS 3.385 [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7ccccn7
SMILES CACTVS 3.385 [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7ccccn7
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=CC(=CC=C9)CNC(=O)CCSC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=CC(=CC=C9)CNC(=O)CCSCC(Cc1ccccc1)NC(=O)OC(C)(C)C
Chemical Database Mapping
Database Reference ID
PubChem 155920506
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