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

C27H43NO9 — CID 59642360

IUPAC4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(C2CCCCC2)C(=O)C1C)C(=O)OCCO
InChIInChI=1S/C27H43NO9/c1-4-5-12-36-26(34)19(14-17(2)25(32)33)15-20(27(35)37-13-11-29)16-22-18(3)23(30)28(24(22)31)21-9-7-6-8-10-21/h17-22,29H,4-16H2,1-3H3,(H,32,33)
InChIKeyGUPLZTMNKWWTIV-UHFFFAOYSA-N
MW525.64 g/mol
LogP2.94
Rot. Bonds15

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

4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 59642360) has the molecular formula C27H43NO9 and a molecular weight of 525.64 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
PubChem CID59642360
Molecular FormulaC27H43NO9
Molecular Weight525.64 g/mol
Exact Mass525.29
IUPAC Name4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(C2CCCCC2)C(=O)C1C)C(=O)OCCO
InChIInChI=1S/C27H43NO9/c1-4-5-12-36-26(34)19(14-17(2)25(32)33)15-20(27(35)37-13-11-29)16-22-18(3)23(30)28(24(22)31)21-9-7-6-8-10-21/h17-22,29H,4-16H2,1-3H3,(H,32,33)
InChIKeyGUPLZTMNKWWTIV-UHFFFAOYSA-N
XLogP2.94
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 52.94
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'}

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Related Compounds

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
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
6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90795030
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
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
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 158225780
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
CID 58586512
butyl 2-[2-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 111461966
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The IUPAC name of 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 59642360) is 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.
What is the SMILES notation for 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The canonical SMILES for 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(CC1C(=O)N(C2CCCCC2)C(=O)C1C)C(=O)OCCO.
What is the InChIKey of 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The InChIKey is GUPLZTMNKWWTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO9/c1-4-5-12-36-26(34)19(14-17(2)25(32)33)15-20(27(35)37-13-11-29)16-22-18(3)23(30)28(24(22)31)21-9-7-6-8-10-21/h17-22,29H,4-16H2,1-3H3,(H,32,33).
What are the key properties of 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 525.64 g/mol, XLogP of 2.94, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 59642360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).