ISDA: 6ESS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4IR

IUPAC Name: {N-(4-{(S)-[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium(2+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(S(=O)(=O)[NH2]->[Ir]2345<-[c-]6[cH]->2[cH]->3[cH]->4[cH]->56)cc1

InChI: InChI=1S/C16H22N4O4S2.C5H4.Ir/c17-26(23,24)11-7-5-10(6-8-11)18-14(21)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15;1-2-4-5-3-1;/h5-8,12-13,15H,1-4,9H2,(H5,17,18,19,20,21,22,23,24);1-4H;/q;-1;+1/p-1/t12-,13-,15-;;/m0../s1

InChI Key: CAKAXOQNJCTXJH-UDZZXWHYSA-M

Physiochemical Descriptor:

Formula: C28 H42 Cl Ir N5 O4 S2

Molecular weight: 804.464

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 16

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	{N-(4-{(S)-[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCC(=O)Nc3ccc(cc3)S(=O)(=O)[NH]3CC[NH2][Ir+2]33456(Cl)c7(C)c3(C)c4(C)c5(C)C76C)SCC2N1
InChI	InChI	1.06	InChI=1S/C18H27N5O4S2.C10H15.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;;;/m0.../s1
InChIKey	InChI	1.06	MROJTKHEDTVGNX-CRZSKOOBSA-M
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C)C(C)([Ir++]Cl)C(=C1C)C.NCCN[S](=O)(=O)c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2
SMILES	CACTVS	3.385	CC1=C(C)C(C)([Ir++]Cl)C(=C1C)C.NCCN[S](=O)(=O)c2ccc(NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ir+2]1456(C2(=C4(C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ir+2]1456(C2(=C4(C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C

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