(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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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).