(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid

C23H38N2O8 — CID 130192452

IUPAC(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C(=O)O)[C@H]1CCC(C)(C)C(=O)N1C[C@@H](O)C(C)[C@H]1C(=O)O
InChIInChI=1S/C23H38N2O8/c1-12-14(26)10-24(16(12)18(27)28)21(32)23(5,6)9-8-13-15(33-7)11-25(17(13)19(29)30)20(31)22(2,3)4/h12-17,26H,8-11H2,1-7H3,(H,27,28)(H,29,30)/t12?,13-,14+,15+,16-,17-/m0/s1
InChIKeyYNLIWNPTDPCDOK-PIDBEKOSSA-N
MW470.56 g/mol
LogP1.06
Rot. Bonds7

About (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 130192452) has the molecular formula C23H38N2O8 and a molecular weight of 470.56 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
PubChem CID130192452
Molecular FormulaC23H38N2O8
Molecular Weight470.56 g/mol
Exact Mass470.26
IUPAC Name(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C(=O)O)[C@H]1CCC(C)(C)C(=O)N1C[C@@H](O)C(C)[C@H]1C(=O)O
InChIInChI=1S/C23H38N2O8/c1-12-14(26)10-24(16(12)18(27)28)21(32)23(5,6)9-8-13-15(33-7)11-25(17(13)19(29)30)20(31)22(2,3)4/h12-17,26H,8-11H2,1-7H3,(H,27,28)(H,29,30)/t12?,13-,14+,15+,16-,17-/m0/s1
InChIKeyYNLIWNPTDPCDOK-PIDBEKOSSA-N
XLogP1.06
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid (CID 130192452) is (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid is CO[C@@H]1CN(C(=O)C(C)(C)C)[C@H](C(=O)O)[C@H]1CCC(C)(C)C(=O)N1C[C@@H](O)C(C)[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YNLIWNPTDPCDOK-PIDBEKOSSA-N. The full InChI is InChI=1S/C23H38N2O8/c1-12-14(26)10-24(16(12)18(27)28)21(32)23(5,6)9-8-13-15(33-7)11-25(17(13)19(29)30)20(31)22(2,3)4/h12-17,26H,8-11H2,1-7H3,(H,27,28)(H,29,30)/t12?,13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 470.56 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130192452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).