ISDA: 6WRM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U8G

IUPAC Name: [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-propyl]-1,3-dimethyl-imidazol-2-yl]rhodium

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [C-2]1NC=CN1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H/q-2

InChI Key: AAKWBHIRWAABIT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H23 N3 O4 Rh

Molecular weight: 400.256

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium
OpenEye OEToolkits	2.0.7	[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-propyl]-1,3-dimethyl-imidazol-2-yl]rhodium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
InChI	InChI	1.03	InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5;/h8,11H,7H2,1-6H3,(H,15,19);
InChIKey	InChI	1.03	UQXOBHGZUZGMJH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C(Cc1c[n](C)c([Rh])n1C)NC(=O)OC(C)(C)C
SMILES	CACTVS	3.385	COC(=O)C(Cc1c[n](C)c([Rh])n1C)NC(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(CC1=C[N](=C(N1C)[Rh])C)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(CC1=C[N](=C(N1C)[Rh])C)C(=O)OC