Structural Complex
Chemical ID: A1MDH
IUPAC Name: ~{N}-[3-[4-[[5-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-5-oxidanyl-3-oxidanylidene-pent-4-enoyl]amino]butylamino]propyl]-3,4-bis(oxidanyl)benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/C=C/NCCCCNCCCNC(=O)c1ccccc1)CC(=O)NCCCCNCCCNC(=O)c1ccccc1
InChI: InChI=1S/C33H48N6O4/c40-30(17-26-36-20-8-7-18-34-21-11-24-38-32(42)28-13-3-1-4-14-28)27-31(41)37-23-10-9-19-35-22-12-25-39-33(43)29-15-5-2-6-16-29/h1-6,13-17,26,34-36H,7-12,18-25,27H2,(H,37,41)(H,38,42)(H,39,43)/b26-17+
InChI Key: IXAHCAAPVDVQJH-YZSQISJMSA-N
Physiochemical Descriptor:
Formula: C33 H48 N6 O9
Molecular weight: 672.769
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 11
Rotatable Bonds: 29
Heavy Atoms: 48
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[3-[4-[[5-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-5-oxidanyl-3-oxidanylidene-pent-4-enoyl]amino]butylamino]propyl]-3,4-bis(oxidanyl)benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H48N6O9/c40-25(21-30(45)36-15-3-1-11-34-13-5-17-38-32(47)23-7-9-26(41)28(43)19-23)22-31(46)37-16-4-2-12-35-14-6-18-39-33(48)24-8-10-27(42)29(44)20-24/h7-10,19-21,34-36,41-45H,1-6,11-18,22H2,(H,37,46)(H,38,47)(H,39,48)
InChIKey InChI 1.06 WFAHMCMMJYQJDB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(\NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)=C/C(=O)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
SMILES CACTVS 3.385 OC(NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)=CC(=O)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(=O)C=C(NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(=O)C=C(NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)O)O)O
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