Structural Complex
Chemical ID: O7N
IUPAC Name: 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCCCNC(=O)CNC(=O)CNC(=O)Cc2cccc(c2)CNC(=O)CN1
InChI: InChI=1S/C21H29N5O5/c27-17-7-2-1-3-8-22-19(29)12-26-21(31)14-25-18(28)10-15-5-4-6-16(9-15)11-23-20(30)13-24-17/h4-6,9H,1-3,7-8,10-14H2,(H,22,29)(H,23,30)(H,24,27)(H,25,28)(H,26,31)
InChI Key: JDGBBDUDHBFTNQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H50 N10 O5
Molecular weight: 630.782
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 10
Rotatable Bonds: 11
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C30H50N10O5/c31-13-4-1-10-22-27(43)35-15-6-3-12-23(40-30(33)34)28(44)37-19-26(42)36-18-21-9-7-8-20(16-21)17-25(41)38-24(29(45)39-22)11-2-5-14-32/h7-9,16,22-24H,1-6,10-15,17-19,31-32H2,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)(H4,33,34,40)/t22-,23+,24-/m0/s1
InChIKey InChI 1.03 MJPHQBODCHXACB-VXNXHJTFSA-N
SMILES_CANONICAL CACTVS 3.385 NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
SMILES CACTVS 3.385 NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCCN
SMILES OpenEye OEToolkits 2.0.7 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N
Chemical Database Mapping
Database Reference ID
PubChem 146673522
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