(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

C22H26ClN3O3 — CID 151147646

IUPAC(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O
InChIInChI=1S/C22H26ClN3O3/c23-17-9-11-20(27)16(13-17)14-25-21(28)19-7-4-12-26(19)22(29)18(24)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13,18-19,27H,4,7-8,10,12,14,24H2,(H,25,28)/t18-,19+/m1/s1
InChIKeyMXNSQGLPEJTGKN-MOPGFXCFSA-N
MW415.92 g/mol
LogP2.61
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 151147646) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID151147646
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O
InChIInChI=1S/C22H26ClN3O3/c23-17-9-11-20(27)16(13-17)14-25-21(28)19-7-4-12-26(19)22(29)18(24)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13,18-19,27H,4,7-8,10,12,14,24H2,(H,25,28)/t18-,19+/m1/s1
InChIKeyMXNSQGLPEJTGKN-MOPGFXCFSA-N
XLogP2.61
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-1-{2-[3-(4-Chloro-phenyl)-2-mercapto-propionylamino]-acetyl}-5-(2-hydroxy-phenyl)-pyrrolidine-2-carboxylic acid
CID 44321618
[2-[[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenyl] N-ethylcarbamate
CID 44326766
5-chloro-2-hydroxy-N-[(1S)-1-phenylethyl]benzamide
CID 29778035
2-((R)-1-((S)-2-((2-(aminomethyl)-5-chlorobenzyl)carbamoyl)pyrrolidin-1-yl)-4-(4-hydroxyphenyl)-1-oxobutan-2-ylamino)acetic acid
CID 44426254
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxybenzamide
CID 118246812
N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(4,4-difluorocyclohexyl)acetamide
CID 137550823
2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 145964515
N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-6,6-difluorospiro[2.5]octane-2-carboxamide
CID 145976362
(S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidine-2-carboxylic acid 5-chloro-2-hydroxy-benzylamide
CID 11794918
2-(3,4-Dichloro-phenyl)-N-[1-(2-hydroxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-acetamide
CID 15130850
8-[(5-Chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 122185387
5-chloro-2-hydroxy-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 137648206

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 151147646) is (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is N[C@H](CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O.
What is the InChIKey of (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MXNSQGLPEJTGKN-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c23-17-9-11-20(27)16(13-17)14-25-21(28)19-7-4-12-26(19)22(29)18(24)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13,18-19,27H,4,7-8,10,12,14,24H2,(H,25,28)/t18-,19+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 151147646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).