2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid

C21H28FN3O4 — CID 28959672

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESNC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H28FN3O4/c22-17-5-3-14(4-6-17)21(29)25-11-7-15(12-19(26)27)16(13-25)8-10-24-9-1-2-18(24)20(23)28/h3-6,15-16,18H,1-2,7-13H2,(H2,23,28)(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyHGXMSLXOFNVXKD-BQFCYCMXSA-N
MW405.47 g/mol
LogP1.72
Rot. Bonds7

About 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 28959672) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID28959672
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESNC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H28FN3O4/c22-17-5-3-14(4-6-17)21(29)25-11-7-15(12-19(26)27)16(13-25)8-10-24-9-1-2-18(24)20(23)28/h3-6,15-16,18H,1-2,7-13H2,(H2,23,28)(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyHGXMSLXOFNVXKD-BQFCYCMXSA-N
XLogP1.72
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Proglumide
CID 4922
Danegaptide
CID 16656685
(2S)-1-[(2S)-2-[[(S)-[(2S)-1-benzoylpyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54393476
Benzoylphenylalanyl-alanyl-proline
CID 114973
(2S,4R)-4-benzamido-1-(2-formamidoacetyl)pyrrolidine-2-carboxylic acid
CID 16736941
(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
CID 16737182
(2S)-1-[(2S)-2-[(2-benzamido-1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44316783
Danegaptide Hydrochloride
CID 44563896
N-benzoyl-4-methylphenylalanylproline
CID 2939573
(2S)-1-[(2S)-2-[[(1-benzoylpyrrolidin-2-yl)-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44316769
1-[2-[[(1-Benzoylpyrrolidin-2-yl)-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44358418
1-[2-(3-Benzoylamino-2-oxo-4-phenyl-butylamino)-acetyl]-pyrrolidine-2-carboxylic acid
CID 44386400

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (CID 28959672) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is NC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is HGXMSLXOFNVXKD-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H28FN3O4/c22-17-5-3-14(4-6-17)21(29)25-11-7-15(12-19(26)27)16(13-25)8-10-24-9-1-2-18(24)20(23)28/h3-6,15-16,18H,1-2,7-13H2,(H2,23,28)(H,26,27)/t15-,16-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 405.47 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).