6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

C29H35F6NO9 — CID 59642339

IUPAC6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1C)C(=O)OCCO
InChIInChI=1S/C29H35F6NO9/c1-4-5-7-44-26(42)17(9-15(2)25(40)41)10-18(27(43)45-8-6-37)11-22-16(3)23(38)36(24(22)39)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h12-18,22,37H,4-11H2,1-3H3,(H,40,41)
InChIKeyVRCWLMXEUZWIBF-UHFFFAOYSA-N
MW655.58 g/mol
LogP4.85
Rot. Bonds15

About 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 59642339) has the molecular formula C29H35F6NO9 and a molecular weight of 655.58 g/mol. Its IUPAC name is 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
PubChem CID59642339
Molecular FormulaC29H35F6NO9
Molecular Weight655.58 g/mol
Exact Mass655.22
IUPAC Name6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1C)C(=O)OCCO
InChIInChI=1S/C29H35F6NO9/c1-4-5-7-44-26(42)17(9-15(2)25(40)41)10-18(27(43)45-8-6-37)11-22-16(3)23(38)36(24(22)39)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h12-18,22,37H,4-11H2,1-3H3,(H,40,41)
InChIKeyVRCWLMXEUZWIBF-UHFFFAOYSA-N
XLogP4.85
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid
CID 59642286
4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 59642360
1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate
CID 59642258
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
2-[3-amino-2-[(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]-3-oxopropyl]-4-methyl-5-[2-(2-methylprop-2-enoylamino)ethoxy]-5-oxopentanoic acid
CID 130192837
4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 91227321
6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90795030
(2S,4S)-4-[[(3S,4S)-4-(1-butoxy-2-methyl-1-oxobutan-2-yl)-1-(2,6-diethylphenyl)-2,5-dioxopyrrolidin-3-yl]methyl]-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 71216707
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid
CID 130192835
butyl 3-hydroxy-2-methylpropanoate
CID 14114440

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The IUPAC name of 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 59642339) is 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.
What is the SMILES notation for 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The canonical SMILES for 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1C)C(=O)OCCO.
What is the InChIKey of 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The InChIKey is VRCWLMXEUZWIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6NO9/c1-4-5-7-44-26(42)17(9-15(2)25(40)41)10-18(27(43)45-8-6-37)11-22-16(3)23(38)36(24(22)39)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h12-18,22,37H,4-11H2,1-3H3,(H,40,41).
What are the key properties of 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 655.58 g/mol, XLogP of 4.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 59642339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).