4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide

C34H46FN7O5 — CID 167561471

IUPAC4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N(C)Cc1cncn1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C34H46FN7O5/c1-7-27-32(40-47-39-27)33(45)38-31(22-11-9-20(3)10-12-22)28(43)16-24-14-13-23(15-26(24)35)21(4)30(37-29(44)8-2)34(46)41(5)18-25-17-36-19-42(25)6/h13-15,17,19-22,30-31H,7-12,16,18H2,1-6H3,(H,37,44)(H,38,45)/t20?,21-,22?,30+,31-/m0/s1
InChIKeyMDIOLXFEBQZNAU-IPRZFLKTSA-N
MW651.78 g/mol
LogP3.90
Rot. Bonds14

About 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide

4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167561471) has the molecular formula C34H46FN7O5 and a molecular weight of 651.78 g/mol. Its IUPAC name is 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID167561471
Molecular FormulaC34H46FN7O5
Molecular Weight651.78 g/mol
Exact Mass651.35
IUPAC Name4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N(C)Cc1cncn1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C34H46FN7O5/c1-7-27-32(40-47-39-27)33(45)38-31(22-11-9-20(3)10-12-22)28(43)16-24-14-13-23(15-26(24)35)21(4)30(37-29(44)8-2)34(46)41(5)18-25-17-36-19-42(25)6/h13-15,17,19-22,30-31H,7-12,16,18H2,1-6H3,(H,37,44)(H,38,45)/t20?,21-,22?,30+,31-/m0/s1
InChIKeyMDIOLXFEBQZNAU-IPRZFLKTSA-N
XLogP3.90
TPSA152.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.78
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

4-(3-(4-(((2-(3,4-difluorophenyl)cyclopropyl)amino)methyl)-1H-imidazol-1-yl)propyl)-N-hydroxybenzamide TFA Salt
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(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
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"4-fluoro-N-{(1R,5S)-8-[(1-methyl-1H-imidazol-4-yl)carbonyl]-8-azabicyclo[3.2.1]oct-3-yl}benzamide"
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US12398120, Example 94
CID 156359933
US12398120, Example 284
CID 156360126
US12398120, Example 283
CID 156360262
1-(4-(3,4-dimethylbenzamido)benzyl)-N-(4-fluorobenzyl)-1H-imidazole-4-carboxamide
CID 49668920
N-(4-fluorobenzyl)-1-(4-(4-methylbenzamido)benzyl)-1H-imidazole-4-carboxamide
CID 49668925
1-(4-(2-fluorobenzamido)benzyl)-N-(4-isopropylphenyl)-1H-imidazole-4-carboxamide
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3-ethyl-N-[1-(4-fluorophenyl)-2-(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)ethyl]imidazole-4-carboxamide
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N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (CID 167561471) is 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N(C)Cc1cncn1C)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MDIOLXFEBQZNAU-IPRZFLKTSA-N. The full InChI is InChI=1S/C34H46FN7O5/c1-7-27-32(40-47-39-27)33(45)38-31(22-11-9-20(3)10-12-22)28(43)16-24-14-13-23(15-26(24)35)21(4)30(37-29(44)8-2)34(46)41(5)18-25-17-36-19-42(25)6/h13-15,17,19-22,30-31H,7-12,16,18H2,1-6H3,(H,37,44)(H,38,45)/t20?,21-,22?,30+,31-/m0/s1.
What are the key properties of 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 651.78 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167561471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).