(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

C33H49NO9 — CID 71216707

IUPAC(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
SMILESCCCCOC(=O)C(C)(CC)[C@H]1C(=O)N(c2c(CC)cccc2CC)C(=O)[C@H]1C[C@@](C)(C[C@H](C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C33H49NO9/c1-8-12-17-42-31(41)33(7,11-4)25-24(20-32(6,19-21(5)29(38)39)30(40)43-18-16-35)27(36)34(28(25)37)26-22(9-2)14-13-15-23(26)10-3/h13-15,21,24-25,35H,8-12,16-20H2,1-7H3,(H,38,39)/t21-,24-,25+,32+,33?/m0/s1
InChIKeySCQOZSSKOMDLMH-XRVOIIJZSA-N
MW603.75 g/mol
LogP4.72
Rot. Bonds17

About (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

(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 (PubChem CID 71216707) has the molecular formula C33H49NO9 and a molecular weight of 603.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71216707
Molecular FormulaC33H49NO9
Molecular Weight603.75 g/mol
Exact Mass603.34
IUPAC Name(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
SMILESCCCCOC(=O)C(C)(CC)[C@H]1C(=O)N(c2c(CC)cccc2CC)C(=O)[C@H]1C[C@@](C)(C[C@H](C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C33H49NO9/c1-8-12-17-42-31(41)33(7,11-4)25-24(20-32(6,19-21(5)29(38)39)30(40)43-18-16-35)27(36)34(28(25)37)26-22(9-2)14-13-15-23(26)10-3/h13-15,21,24-25,35H,8-12,16-20H2,1-7H3,(H,38,39)/t21-,24-,25+,32+,33?/m0/s1
InChIKeySCQOZSSKOMDLMH-XRVOIIJZSA-N
XLogP4.72
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOC(=O)C(C)(CC)[C@H]1C(=O)N(c2c(CC)cccc2CC)C(=O)[C@H]1C[C@@](C)(C[C@H](C)C(=O)O)C(=O)OCCO.
What is the InChIKey of (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?
The InChIKey is SCQOZSSKOMDLMH-XRVOIIJZSA-N. The full InChI is InChI=1S/C33H49NO9/c1-8-12-17-42-31(41)33(7,11-4)25-24(20-32(6,19-21(5)29(38)39)30(40)43-18-16-35)27(36)34(28(25)37)26-22(9-2)14-13-15-23(26)10-3/h13-15,21,24-25,35H,8-12,16-20H2,1-7H3,(H,38,39)/t21-,24-,25+,32+,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.75 g/mol, XLogP of 4.72, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71216707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).