methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

C24H41NO6 — CID 153225984

IUPACmethyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CCCC(C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C24H41NO6/c1-8-10-11-16(3)12-17(9-2)19(14-21(27)31-24(4,5)6)22(28)25-15-18(26)13-20(25)23(29)30-7/h8,16-20,26H,1,9-15H2,2-7H3/t16?,17-,18-,19+,20+/m1/s1
InChIKeyWOPMGEBWOUZKHA-YLJOHRSJSA-N
MW439.59 g/mol
LogP3.49
Rot. Bonds11

About methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 153225984) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID153225984
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Namemethyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CCCC(C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C24H41NO6/c1-8-10-11-16(3)12-17(9-2)19(14-21(27)31-24(4,5)6)22(28)25-15-18(26)13-20(25)23(29)30-7/h8,16-20,26H,1,9-15H2,2-7H3/t16?,17-,18-,19+,20+/m1/s1
InChIKeyWOPMGEBWOUZKHA-YLJOHRSJSA-N
XLogP3.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 153225984) is methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is C=CCCC(C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WOPMGEBWOUZKHA-YLJOHRSJSA-N. The full InChI is InChI=1S/C24H41NO6/c1-8-10-11-16(3)12-17(9-2)19(14-21(27)31-24(4,5)6)22(28)25-15-18(26)13-20(25)23(29)30-7/h8,16-20,26H,1,9-15H2,2-7H3/t16?,17-,18-,19+,20+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 439.59 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 153225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).