(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid

C20H21N5O3 — CID 175083933

IUPAC(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H21N5O3/c1-12(14-7-8-16-17(9-14)23-24-22-16)21-19(26)18-10-15(11-25(18)20(27)28)13-5-3-2-4-6-13/h2-9,12,15,18H,10-11H2,1H3,(H,21,26)(H,27,28)(H,22,23,24)/t12?,15-,18+/m1/s1
InChIKeyHJMXLYZEPDEEBD-PORJIIPISA-N
MW379.42 g/mol
LogP2.67
Rot. Bonds4

About (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid

(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 175083933) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID175083933
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H21N5O3/c1-12(14-7-8-16-17(9-14)23-24-22-16)21-19(26)18-10-15(11-25(18)20(27)28)13-5-3-2-4-6-13/h2-9,12,15,18H,10-11H2,1H3,(H,21,26)(H,27,28)(H,22,23,24)/t12?,15-,18+/m1/s1
InChIKeyHJMXLYZEPDEEBD-PORJIIPISA-N
XLogP2.67
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 166861808
N-[(1R)-1-phenylethyl]azetidine-3-carboxamide
CID 79026254
[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 44599517
4-phenyl-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 140531930
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(4R)-3-benzoyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 3077631
(3R,5S)-1-benzyl-5-(3-methylphenyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 92996089
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 177281814
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167239116
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
(4S)-3-(2-methylpropanoyl)-N-[(1R)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 809737

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid (CID 175083933) is (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid is CC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)O)c1ccc2n[nH]nc2c1.
What is the InChIKey of (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is HJMXLYZEPDEEBD-PORJIIPISA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12(14-7-8-16-17(9-14)23-24-22-16)21-19(26)18-10-15(11-25(18)20(27)28)13-5-3-2-4-6-13/h2-9,12,15,18H,10-11H2,1H3,(H,21,26)(H,27,28)(H,22,23,24)/t12?,15-,18+/m1/s1.
What are the key properties of (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[1-(2H-benzotriazol-5-yl)ethylcarbamoyl]-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175083933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).