(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid

C22H35FN2O7 — CID 135158386

IUPAC(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(C(=O)C(C)C)[C@H](C(=O)O)C1CCC(C)(C)C(=O)N1C[C@@H](F)[C@H](C)[C@H]1C(=O)O
InChIInChI=1S/C22H35FN2O7/c1-11(2)18(26)24-10-15(32-6)13(17(24)20(29)30)7-8-22(4,5)21(31)25-9-14(23)12(3)16(25)19(27)28/h11-17H,7-10H2,1-6H3,(H,27,28)(H,29,30)/t12-,13?,14+,15-,16-,17-/m0/s1
InChIKeyHXGBJUVIMFGORD-GKXZFMEUSA-N
MW458.53 g/mol
LogP1.64
Rot. Bonds8

About (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 135158386) has the molecular formula C22H35FN2O7 and a molecular weight of 458.53 g/mol. Its IUPAC name is (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID135158386
Molecular FormulaC22H35FN2O7
Molecular Weight458.53 g/mol
Exact Mass458.24
IUPAC Name(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(C(=O)C(C)C)[C@H](C(=O)O)C1CCC(C)(C)C(=O)N1C[C@@H](F)[C@H](C)[C@H]1C(=O)O
InChIInChI=1S/C22H35FN2O7/c1-11(2)18(26)24-10-15(32-6)13(17(24)20(29)30)7-8-22(4,5)21(31)25-9-14(23)12(3)16(25)19(27)28/h11-17H,7-10H2,1-6H3,(H,27,28)(H,29,30)/t12-,13?,14+,15-,16-,17-/m0/s1
InChIKeyHXGBJUVIMFGORD-GKXZFMEUSA-N
XLogP1.64
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid (CID 135158386) is (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid is CO[C@H]1CN(C(=O)C(C)C)[C@H](C(=O)O)C1CCC(C)(C)C(=O)N1C[C@@H](F)[C@H](C)[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HXGBJUVIMFGORD-GKXZFMEUSA-N. The full InChI is InChI=1S/C22H35FN2O7/c1-11(2)18(26)24-10-15(32-6)13(17(24)20(29)30)7-8-22(4,5)21(31)25-9-14(23)12(3)16(25)19(27)28/h11-17H,7-10H2,1-6H3,(H,27,28)(H,29,30)/t12-,13?,14+,15-,16-,17-/m0/s1.
What are the key properties of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 458.53 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-4-methoxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135158386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).