Structural Complex
Chemical ID: OZL
IUPAC Name: (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NCC[C@H]1CCNC(=O)[C@@H]1CC2(CN1)SCCS2
InChI: InChI=1S/C13H21N3O2S2/c17-11-9(1-3-14-11)2-4-15-12(18)10-7-13(8-16-10)19-5-6-20-13/h9-10,16H,1-8H2,(H,14,17)(H,15,18)/t9-,10-/m0/s1
InChI Key: DTNAPFUVUNVVAB-UWVGGRQHSA-N
Physiochemical Descriptor:
Formula: C25 H40 N6 O4 S2
Molecular weight: 552.753
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 6
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H40N6O4S2/c1-23(2,3)18(29-22(35)30-24(4,5)6)21(34)31-14-25(36-9-10-37-25)12-17(31)20(33)28-16(13-26)11-15-7-8-27-19(15)32/h15-18H,7-12,14H2,1-6H3,(H,27,32)(H,28,33)(H2,29,30,35)/t15-,16-,17-,18+/m0/s1
InChIKey InChI 1.06 BLRKRWSWARPDLL-XLAORIBOSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)C(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[CH](C(=O)N1CC2(C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C#N)SCCS2)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)NC(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)NC(C)(C)C
Chemical Database Mapping
Database Reference ID
PubChem 168719761
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