Structural Complex
Chemical ID: A1JQX
IUPAC Name: (2~{S},5~{S},11~{E})-2-(cyclopropylmethyl)-5-(iminomethyl)-1,4,9,16-tetrazabicyclo[15.3.1]henicosa-11,17,19-triene-3,8,15,21-tetrone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCNC(=O)[C@H](CC2CC2)n2cccc(c2=O)NC(=O)CC/C=C/CN1
InChI: InChI=1S/C21H28N4O4/c26-18-8-4-12-23-20(28)17(14-15-9-10-15)25-13-5-6-16(21(25)29)24-19(27)7-2-1-3-11-22-18/h1,3,5-6,13,15,17H,2,4,7-12,14H2,(H,22,26)(H,23,28)(H,24,27)/b3-1+/t17-/m0/s1
InChI Key: YDBYTRPNJIANRV-DUXHTMCSSA-N
Physiochemical Descriptor:
Formula: C22 H29 N5 O4
Molecular weight: 427.497
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 3
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},5~{S},11~{E})-2-(cyclopropylmethyl)-5-(iminomethyl)-1,4,9,16-tetrazabicyclo[15.3.1]henicosa-11,17,19-triene-3,8,15,21-tetrone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H29N5O4/c23-14-16-9-10-19(28)24-11-3-1-2-6-20(29)26-17-5-4-12-27(22(17)31)18(21(30)25-16)13-15-7-8-15/h1,3-5,12,14-16,18,23H,2,6-11,13H2,(H,24,28)(H,25,30)(H,26,29)/b3-1+,23-14-/t16-,18-/m0/s1
InChIKey InChI 1.06 JAOHCLOUHAEGHO-PQBBGYFXSA-N
SMILES_CANONICAL CACTVS 3.385 N=C[C@@H]1CCC(=O)NC/C=C/CCC(=O)NC2=CC=C[N@@]([C@@H](CC3CC3)C(=O)N1)C2=O
SMILES CACTVS 3.385 N=C[CH]1CCC(=O)NCC=CCCC(=O)NC2=CC=C[N]([CH](CC3CC3)C(=O)N1)C2=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 [H]/N=C\[C@@H]1CCC(=O)NC/C=C/CCC(=O)NC2=CC=CN(C2=O)[C@H](C(=O)N1)CC3CC3
SMILES OpenEye OEToolkits 2.0.7 C1CC(=O)NC2=CC=CN(C2=O)C(C(=O)NC(CCC(=O)NCC=C1)C=N)CC3CC3
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