Structural Complex
Chemical ID: A1IYM
IUPAC Name: (2~{S},4~{R})-~{N}-[[2-[4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-6~{H}-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1OCCCC[N@H+]1CC[C@H](c2ccc3c(c2)n(C2CCCC2)c2nc(=O)c4ccccc4n32)CC1)C1CC1
InChI: InChI=1S/C49H56N8O5S/c58-45(30-52-46(59)33-13-14-33)55-22-7-12-41(55)48(61)51-28-36-16-15-35(44-29-50-31-63-44)27-43(36)62-25-6-5-21-54-23-19-32(20-24-54)34-17-18-40-42(26-34)56(37-8-1-2-9-37)49-53-47(60)38-10-3-4-11-39(38)57(40)49/h3-4,10-11,15-18,26-27,29,31-33,37,41H,1-2,5-9,12-14,19-25,28,30H2,(H,51,61)(H,52,59)/p+1/t41-/m0/s1
InChI Key: QBSXTABQZWMQEL-RWYGWLOXSA-O
Physiochemical Descriptor:
Formula: C54 H65 Br F N8 O6 S
Molecular weight: 1053.111
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 71
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-~{N}-[[2-[4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-ium-1-yl]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C54H64BrFN8O6S/c1-32-46(71-31-58-32)35-14-15-36(29-57-48(66)43-28-38(65)30-62(43)50(68)47(53(2,3)4)59-51(69)54(56)20-21-54)44(27-35)70-25-8-7-22-61-23-18-33(19-24-61)34-16-17-40-42(26-34)63(37-10-5-6-11-37)52-60-49(67)45-39(55)12-9-13-41(45)64(40)52/h9,12-17,26-27,31,33,37-38,43,47,65H,5-8,10-11,18-25,28-30H2,1-4H3,(H,57,66)(H,59,69)/p+1/t38-,43+,47-/m1/s1
InChIKey InChI 1.06 UUZDQZUUNLKFCW-MXPJCAPISA-O
SMILES_CANONICAL CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2
SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(c(c2)OCCCC[NH+]3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(c(c2)OCCCC[NH+]3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O
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