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

C22H35FN2O7 — CID 137458230

IUPAC(2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1[C@@H](C(=O)O)N(C(=O)C(C)(C)CCC2[C@H](O)CN(C(=O)C(C)(C)C)[C@@H]2C(=O)O)C[C@@H]1F
InChIInChI=1S/C22H35FN2O7/c1-11-13(23)9-24(15(11)17(27)28)20(32)22(5,6)8-7-12-14(26)10-25(16(12)18(29)30)19(31)21(2,3)4/h11-16,26H,7-10H2,1-6H3,(H,27,28)(H,29,30)/t11?,12?,13-,14+,15-,16-/m0/s1
InChIKeyROMPVFBIBCYJJX-JRNXMKSZSA-N
MW458.53 g/mol
LogP1.38
Rot. Bonds6

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

(2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 137458230) has the molecular formula C22H35FN2O7 and a molecular weight of 458.53 g/mol. Its IUPAC name is (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID137458230
Molecular FormulaC22H35FN2O7
Molecular Weight458.53 g/mol
Exact Mass458.24
IUPAC Name(2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1[C@@H](C(=O)O)N(C(=O)C(C)(C)CCC2[C@H](O)CN(C(=O)C(C)(C)C)[C@@H]2C(=O)O)C[C@@H]1F
InChIInChI=1S/C22H35FN2O7/c1-11-13(23)9-24(15(11)17(27)28)20(32)22(5,6)8-7-12-14(26)10-25(16(12)18(29)30)19(31)21(2,3)4/h11-16,26H,7-10H2,1-6H3,(H,27,28)(H,29,30)/t11?,12?,13-,14+,15-,16-/m0/s1
InChIKeyROMPVFBIBCYJJX-JRNXMKSZSA-N
XLogP1.38
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 137458230) is (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC1[C@@H](C(=O)O)N(C(=O)C(C)(C)CCC2[C@H](O)CN(C(=O)C(C)(C)C)[C@@H]2C(=O)O)C[C@@H]1F.
What is the InChIKey of (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ROMPVFBIBCYJJX-JRNXMKSZSA-N. The full InChI is InChI=1S/C22H35FN2O7/c1-11-13(23)9-24(15(11)17(27)28)20(32)22(5,6)8-7-12-14(26)10-25(16(12)18(29)30)19(31)21(2,3)4/h11-16,26H,7-10H2,1-6H3,(H,27,28)(H,29,30)/t11?,12?,13-,14+,15-,16-/m0/s1.
What are the key properties of (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 458.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-[4-[(2S,4R)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).