ISDA: 5CSE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SVP

IUPAC Name: chlorido[di-tert-butyl(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethyl)-lambda~5~-phosphanyl][(1,2,3-eta)-1-phenylprop-1-en-3-yl]palladium

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC[P-2]->[Pd]1<-[CH2]=[CH]->1c1ccccc1

InChI: InChI=1S/C12H20N3O2PS.C8H6.Pd/c16-10(13-5-6-18)4-2-1-3-9-11-8(7-19-9)14-12(17)15-11;1-2-8-6-4-3-5-7-8;/h8-9,11H,1-7H2,(H,13,16)(H2,14,15,17);1,3-7H;/q-2;;/t8-,9-,11-;;/m0../s1

InChI Key: SXXBAVJXIAQLGG-ASXXTUSASA-N

Physiochemical Descriptor:

Formula: C29 H47 Cl N3 O2 P Pd S

Molecular weight: 674.614

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.9.2	5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ditert-butyl-(1-chloranyl-2-phenyl-1$l^{4}-palladacyclobut-2-en-1-yl)-$l^{4}-phosphanyl]ethyl]pentanamide
ACDLabs	14.52	chlorido[di-tert-butyl(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethyl)-lambda~5~-phosphanyl][(1,2,3-eta)-1-phenylprop-1-en-3-yl]palladium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCC(=O)NCCP(C(C)(C)C)(C(C)(C)C)[Pd]34(Cl)C[CH]4=[CH]3c3ccccc3)SCC2N1
InChI	InChI	1.06	InChI=1S/C20H38N3O2PS.C9H9.ClH.Pd/c1-19(2,3)26(20(4,5)6)12-11-21-16(24)10-8-7-9-15-17-14(13-27-15)22-18(25)23-17;1-2-6-9-7-4-3-5-8-9;;/h14-15,17H,7-13H2,1-6H3,(H,21,24)(H2,22,23,25);2-8H,1H2;1H;/t14-,15-,17-;;;/m0.../s1
InChIKey	InChI	1.06	ACZZROROUZLTNT-CRZSKOOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C.Cl[Pd]CC=Cc3ccccc3
SMILES	CACTVS	3.385	CC(C)(C)P(CCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(C)(C)C.Cl[Pd]CC=Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)[P](CCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)(C(C)(C)C)[Pd]34(C[CH]3=[CH]4c5ccccc5)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)[P](CCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)(C(C)(C)C)[Pd]34(C[CH]3=[CH]4c5ccccc5)Cl

Feedback Form