FR8

1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Created:2003-09-15
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count69
Aromatic Bond Count21
2D diagram of FR8

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Chemical Component Summary

Name1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
SynonymsFR235380
Systematic Name (OpenEye OEToolkits)1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
FormulaC27 H31 N5 O3
Molecular Weight473.567
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCCCc4ccccc4
SMILESCACTVS3.341NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc23
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
Canonical SMILESCACTVS3.341 NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc23
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
InChIInChI1.03 InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1
InChIKeyInChI1.03 SLLHIZOLSGWMLR-HSZRJFAPSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL121939
PubChem 448215
ChEMBL CHEMBL121939