(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide

C22H26ClN3O3 — CID 153126262

IUPAC(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc([C@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C22H26ClN3O3/c1-13-4-3-5-15(8-13)16-10-19(24-11-16)22(29)26-14(2)21(28)25-12-17-9-18(23)6-7-20(17)27/h3-9,14,16,19,24,27H,10-12H2,1-2H3,(H,25,28)(H,26,29)/t14-,16+,19+/m0/s1
InChIKeyVVVXZVGLLWHJIK-ZSZQSSIHSA-N
MW415.92 g/mol
LogP2.62
Rot. Bonds6

About (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 153126262) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID153126262
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc([C@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C22H26ClN3O3/c1-13-4-3-5-15(8-13)16-10-19(24-11-16)22(29)26-14(2)21(28)25-12-17-9-18(23)6-7-20(17)27/h3-9,14,16,19,24,27H,10-12H2,1-2H3,(H,25,28)(H,26,29)/t14-,16+,19+/m0/s1
InChIKeyVVVXZVGLLWHJIK-ZSZQSSIHSA-N
XLogP2.62
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[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
3-(3,4-dichlorophenyl)-4-hydroxy-N-[1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]benzamide
CID 44535287
3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide
CID 44535288
(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
CID 44535297
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
N-[2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(4,4-difluorocyclohexyl)acetamide
CID 137550817
Hydantoin, 5-(2-hydroxy-5-chlorophenyl)-
CID 200647
5-chloro-2-hydroxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]benzamide
CID 137635270

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide (CID 153126262) is (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide is Cc1cccc([C@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cc(Cl)ccc3O)C2)c1.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is VVVXZVGLLWHJIK-ZSZQSSIHSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-13-4-3-5-15(8-13)16-10-19(24-11-16)22(29)26-14(2)21(28)25-12-17-9-18(23)6-7-20(17)27/h3-9,14,16,19,24,27H,10-12H2,1-2H3,(H,25,28)(H,26,29)/t14-,16+,19+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153126262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).