Structural Complex
Chemical ID: A1I1F
IUPAC Name: methyl 4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCOc1ccc2c(c1)NC[C@@H]1CCCN1C2=O)Nc1ccc(-c2ccoc2)cc1
InChI: InChI=1S/C26H27N3O4/c30-25(28-20-7-5-18(6-8-20)19-11-14-32-17-19)4-2-13-33-22-9-10-23-24(15-22)27-16-21-3-1-12-29(21)26(23)31/h5-11,14-15,17,21,27H,1-4,12-13,16H2,(H,28,30)/t21-/m0/s1
InChI Key: NZUDXOVRDVYURQ-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C29 H31 N3 O8
Molecular weight: 549.572
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methyl 4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H31N3O8/c1-37-23-14-20-21(31-27(34)22-5-3-11-32(22)28(20)35)15-24(23)39-12-4-6-26(33)30-19-9-7-17(8-10-19)18-13-25(40-16-18)29(36)38-2/h7-10,13-16,22,27,31,34H,3-6,11-12H2,1-2H3,(H,30,33)/t22-,27-/m0/s1
InChIKey InChI 1.06 KRZARIPDIMZWMV-CUNXSJBXSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[C@@H](O)[C@@H]5CCCN5C(=O)c4cc3OC)cc2
SMILES CACTVS 3.385 COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[CH](O)[CH]5CCCN5C(=O)c4cc3OC)cc2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N[C@H]([C@@H]5CCCN5C2=O)O
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)NC(C5CCCN5C2=O)O
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