(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C22H37NO6 — CID 157428185

IUPAC(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=CCCC(C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C22H37NO6/c1-7-8-9-14(2)10-15(3)17(12-19(25)29-22(4,5)6)20(26)23-13-16(24)11-18(23)21(27)28/h7,14-18,24H,1,8-13H2,2-6H3,(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
InChIKeyICLBPVQHPUIETB-BXEXHWSDSA-N
MW411.54 g/mol
LogP3.01
Rot. Bonds10

About (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 157428185) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID157428185
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=CCCC(C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C22H37NO6/c1-7-8-9-14(2)10-15(3)17(12-19(25)29-22(4,5)6)20(26)23-13-16(24)11-18(23)21(27)28/h7,14-18,24H,1,8-13H2,2-6H3,(H,27,28)/t14?,15-,16-,17+,18+/m1/s1
InChIKeyICLBPVQHPUIETB-BXEXHWSDSA-N
XLogP3.01
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 157428185) is (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C=CCCC(C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ICLBPVQHPUIETB-BXEXHWSDSA-N. The full InChI is InChI=1S/C22H37NO6/c1-7-8-9-14(2)10-15(3)17(12-19(25)29-22(4,5)6)20(26)23-13-16(24)11-18(23)21(27)28/h7,14-18,24H,1,8-13H2,2-6H3,(H,27,28)/t14?,15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157428185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).