Structural Complex
Chemical ID: IFF
IUPAC Name: (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN1CCC(c2ccc3c(c2)n(C2CCCC2)c2nc(=O)c4ccccc4n32)CC1)c1ccc(-c2cncs2)cc1)C1CC1
InChI: InChI=1S/C48H54N8O4S/c57-44(29-50-45(58)34-17-18-34)54-24-6-12-41(54)47(60)51-38(32-13-15-33(16-14-32)43-28-49-30-61-43)10-5-23-53-25-21-31(22-26-53)35-19-20-40-42(27-35)55(36-7-1-2-8-36)48-52-46(59)37-9-3-4-11-39(37)56(40)48/h3-4,9,11,13-16,19-20,27-28,30-31,34,36,38,41H,1-2,5-8,10,12,17-18,21-26,29H2,(H,50,58)(H,51,60)/t38-,41-/m0/s1
InChI Key: XPICAEOFQLXMMF-HPJJWIKHSA-N
Physiochemical Descriptor:
Formula: C53 H62 Br F N8 O5 S
Molecular weight: 1022.077
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 15
Heavy Atoms: 69
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-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/C53H62BrFN8O5S/c1-31-45(69-30-56-31)34-16-14-33(15-17-34)39(57-47(65)43-28-37(64)29-61(43)49(67)46(52(2,3)4)58-50(68)53(55)22-23-53)12-8-24-60-25-20-32(21-26-60)35-18-19-40-42(27-35)62(36-9-5-6-10-36)51-59-48(66)44-38(54)11-7-13-41(44)63(40)51/h7,11,13-19,27,30,32,36-37,39,43,46,64H,5-6,8-10,12,20-26,28-29H2,1-4H3,(H,57,65)(H,58,68)/t37-,39+,43+,46-/m1/s1
InChIKey InChI 1.06 DUPGTSRNDUFWBT-BYIGUQMMSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ncsc1c2ccc(cc2)[C@H](CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O)[C@@H]9C[C@@H](O)CN9C(=O)[C@@H](NC(=O)C%10(F)CC%10)C(C)(C)C
SMILES CACTVS 3.385 Cc1ncsc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O)[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F)CC%10)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)[C@H](CCCN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=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(cc2)C(CCCN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O
Chemical Database Mapping
Database Reference ID
PubChem 164889272
Feedback Form
Name
Email
Institute
Feedback