ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate

C40H46F4N4O6 — CID 160512685

IUPACethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](CC(=O)C2(NC(=O)C(CC(=O)Cc3ccccc3F)C(C)CC)CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)C(C)CC)n1
InChIInChI=1S/C40H46F4N4O6/c1-6-22(4)27(19-25(49)18-24-12-9-10-15-31(24)41)36(51)47-39(17-16-32-29(21-39)26-13-11-14-30(34(26)45-32)40(42,43)44)33(50)20-28(23(5)7-2)37-46-35(48-54-37)38(52)53-8-3/h9-15,22-23,27-28,45H,6-8,16-21H2,1-5H3,(H,47,51)/t22?,23?,27?,28-,39?/m0/s1
InChIKeyQTGGKEMLIQERQM-SHYBFBBQSA-N
MW754.82 g/mol
LogP7.88
Rot. Bonds16

About ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 160512685) has the molecular formula C40H46F4N4O6 and a molecular weight of 754.82 g/mol. Its IUPAC name is ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID160512685
Molecular FormulaC40H46F4N4O6
Molecular Weight754.82 g/mol
Exact Mass754.34
IUPAC Nameethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H](CC(=O)C2(NC(=O)C(CC(=O)Cc3ccccc3F)C(C)CC)CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)C(C)CC)n1
InChIInChI=1S/C40H46F4N4O6/c1-6-22(4)27(19-25(49)18-24-12-9-10-15-31(24)41)36(51)47-39(17-16-32-29(21-39)26-13-11-14-30(34(26)45-32)40(42,43)44)33(50)20-28(23(5)7-2)37-46-35(48-54-37)38(52)53-8-3/h9-15,22-23,27-28,45H,6-8,16-21H2,1-5H3,(H,47,51)/t22?,23?,27?,28-,39?/m0/s1
InChIKeyQTGGKEMLIQERQM-SHYBFBBQSA-N
XLogP7.88
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.82
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate (CID 160512685) is ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc([C@@H](CC(=O)C2(NC(=O)C(CC(=O)Cc3ccccc3F)C(C)CC)CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)C(C)CC)n1.
What is the InChIKey of ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is QTGGKEMLIQERQM-SHYBFBBQSA-N. The full InChI is InChI=1S/C40H46F4N4O6/c1-6-22(4)27(19-25(49)18-24-12-9-10-15-31(24)41)36(51)47-39(17-16-32-29(21-39)26-13-11-14-30(34(26)45-32)40(42,43)44)33(50)20-28(23(5)7-2)37-46-35(48-54-37)38(52)53-8-3/h9-15,22-23,27-28,45H,6-8,16-21H2,1-5H3,(H,47,51)/t22?,23?,27?,28-,39?/m0/s1.
What are the key properties of ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 754.82 g/mol, XLogP of 7.88, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3S)-1-[3-[[2-butan-2-yl-5-(2-fluorophenyl)-4-oxopentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 160512685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).