Structural Complex
Chemical ID: JY1
IUPAC Name: bis{N~2~,N~2~-bis[(diethylphosphanuidyl-kappaP)methyl]-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]glycinamide}rhodium
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC[P-2]->[Rh]<-[P-2]CNCC(=O)NCCN1C(=O)CCC1=O)NCCN1C(=O)CCC1=O
InChI: InChI=1S/2C9H14N3O3P.Rh/c2*13-7(5-10-6-16)11-3-4-12-8(14)1-2-9(12)15;/h2*10H,1-6H2,(H,11,13);/q2*-2;
InChI Key: UZOYAECSCVNKDE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C36 H70 N6 O6 P4 Rh
Molecular weight: 909.778
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 34
Heavy Atoms: 53
Systematic name
Program Version Descriptor
ACDLabs 14.52 bis{N~2~,N~2~-bis[(diethylphosphanuidyl-kappaP)methyl]-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]glycinamide}rhodium
OpenEye OEToolkits 3.1.0.0 ~{N}-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethyl]-2-[3-[2-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2-oxidanylidene-ethyl]-1,1,5,5,7,7,11,11-octaethyl-3,9-diaza-1$l^{4},5$l^{4},7$l^{4},11$l^{4}-tetraphospha-6$l^{4}-rhodaspiro[5.5]undecan-9-yl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1CCC(=O)N1CCNC(=O)CN1CP(CC)(CC)[Rh]2(P(CN(CP2(CC)CC)CC(=O)NCCN2C(=O)CCC2=O)(CC)CC)P(CC)(CC)C1
InChI InChI 1.06 InChI=1S/2C18H35N3O3P2.Rh/c2*1-5-25(6-2)14-20(15-26(7-3)8-4)13-16(22)19-11-12-21-17(23)9-10-18(21)24;/h2*5-15H2,1-4H3,(H,19,22);/q;;-4/p+4
InChIKey InChI 1.06 KIKWETXGDLBDBZ-UHFFFAOYSA-R
SMILES_CANONICAL CACTVS 3.385 [Rh].CCP(CC)CN(CP(CC)CC)CC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CN(CP(CC)CC)CC(=O)NCCN2C(=O)CCC2=O
SMILES CACTVS 3.385 [Rh].CCP(CC)CN(CP(CC)CC)CC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CN(CP(CC)CC)CC(=O)NCCN2C(=O)CCC2=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[P]1(CN(C[P]([Rh]12[P](CN(C[P]2(CC)CC)CC(=O)NCCN3C(=O)CCC3=O)(CC)CC)(CC)CC)CC(=O)NCCN4C(=O)CCC4=O)CC
SMILES OpenEye OEToolkits 3.1.0.0 CC[P]1(CN(C[P]([Rh]12[P](CN(C[P]2(CC)CC)CC(=O)NCCN3C(=O)CCC3=O)(CC)CC)(CC)CC)CC(=O)NCCN4C(=O)CCC4=O)CC
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