Structural Complex
Chemical ID: 5FE
IUPAC Name: 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL ESTER
Formal Charge: 0
Type: peptide-like
Physiochemical Descriptor:
Formula: C29 H47 F6 N5 O9
Molecular weight: 723.702
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 7
Rotatable Bonds: 28
Heavy Atoms: 49
Systematic name
Program Version Descriptor
ACDLabs 12.01 methyl (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oate (non-preferred name)
OpenEye OEToolkits 1.7.0 methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(C(F)(F)F)C(O)CC(=O)NC(C(=O)NC(C(O)CC(=O)OC)C(F)(F)F)C)C(C)C)C(C)C)CC(C)C
SMILES_CANONICAL CACTVS 3.370 COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
SMILES CACTVS 3.370 COC(=O)C[CH](O)[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 1.7.0 C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F
InChI InChI 1.03 InChI=1S/C29H47F6N5O9/c1-12(2)9-18(43)37-21(13(3)4)26(47)38-22(14(5)6)27(48)40-23(28(30,31)32)16(41)10-19(44)36-15(7)25(46)39-24(29(33,34)35)17(42)11-20(45)49-8/h12-17,21-24,41-42H,9-11H2,1-8H3,(H,36,44)(H,37,43)(H,38,47)(H,39,46)(H,40,48)/t15-,16-,17-,21-,22-,23+,24+/m0/s1
InChIKey InChI 1.03 DBMUWIXNLHQYDY-OCVHHRCCSA-N
Chemical Database Mapping
Database Reference ID
PubChem 5287530
ZINC ZINC000024697671
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