Structural Complex
Chemical ID: Q3X
IUPAC Name: ~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-3~{H}-pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCOCCOCCOCCOCCNC(=O)c1ccc(-c2ccc(N3CCNCC3)c(NC(=O)c3cccnc3)c2)cc1)NCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
InChI: InChI=1S/C51H61N9O9S/c61-47(56-35-48(62)60-20-2-4-45(60)51(65)57-32-37-5-7-39(8-6-37)46-34-54-36-70-46)15-23-66-25-27-68-29-30-69-28-26-67-24-19-55-49(63)40-11-9-38(10-12-40)41-13-14-44(59-21-17-52-18-22-59)43(31-41)58-50(64)42-3-1-16-53-33-42/h1,3,5-14,16,31,33-34,36,45,52H,2,4,15,17-30,32,35H2,(H,55,63)(H,56,61)(H,57,65)(H,58,64)/t45-/m0/s1
InChI Key: CDZUXFPWJQNQCG-GWHBCOKCSA-N
Physiochemical Descriptor:
Formula: C58 H72 F3 N9 O11 S
Molecular weight: 1160.306
Hydrogen Bond Acceptor: 16
Hydrogen Bond Donor: 6
Rotatable Bonds: 30
Heavy Atoms: 82
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 ~{N}-[5-[4-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C58H72F3N9O11S/c1-37-51(82-36-65-37)40-8-6-38(7-9-40)33-64-55(76)48-31-43(71)35-70(48)56(77)52(57(2,3)4)67-49(72)16-22-78-24-26-80-28-29-81-27-25-79-23-17-62-53(74)41-12-10-39(11-13-41)42-14-15-47(69-20-18-68(5)19-21-69)46(30-42)66-54(75)44-34-63-50(73)32-45(44)58(59,60)61/h6-15,30,32,34,36,43,48,52,71H,16-29,31,33,35H2,1-5H3,(H,62,74)(H,63,73)(H,64,76)(H,66,75)(H,67,72)/t43-,48+,52-/m1/s1
InChIKey InChI 1.06 MZOFELXFRDGDBN-GYPJNVOQSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O
Chemical Database Mapping
Database Reference ID
PubChem 165416422
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