(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide

C25H23ClN2O4 — CID 72734417

IUPAC(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H23ClN2O4/c26-20-8-4-16(5-9-20)14-27-24(31)23-13-22(30)15-28(23)25(32)19-3-1-2-18(12-19)17-6-10-21(29)11-7-17/h1-12,22-23,29-30H,13-15H2,(H,27,31)/t22-,23+/m1/s1
InChIKeyBTHDZKITKKZYSF-PKTZIBPZSA-N
MW450.92 g/mol
LogP3.60
Rot. Bonds5

About (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 72734417) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID72734417
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H23ClN2O4/c26-20-8-4-16(5-9-20)14-27-24(31)23-13-22(30)15-28(23)25(32)19-3-1-2-18(12-19)17-6-10-21(29)11-7-17/h1-12,22-23,29-30H,13-15H2,(H,27,31)/t22-,23+/m1/s1
InChIKeyBTHDZKITKKZYSF-PKTZIBPZSA-N
XLogP3.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 71608949
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123372926
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[[3-(4-hydroxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 123728351
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 71608952
1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
(2S,4S)-4-amino-N-ethyl-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 56722117
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-[3-(hydroxymethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 123563649
1-(3-amino-4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 123825810
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 146357871
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
CID 158914881
3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 159974735
(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146358282

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 72734417) is (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(-c2ccc(O)cc2)c1.
What is the InChIKey of (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is BTHDZKITKKZYSF-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-20-8-4-16(5-9-20)14-27-24(31)23-13-22(30)15-28(23)25(32)19-3-1-2-18(12-19)17-6-10-21(29)11-7-17/h1-12,22-23,29-30H,13-15H2,(H,27,31)/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 450.92 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72734417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).