(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide

C26H27N3O4 — CID 54581563

IUPAC(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide
SMILESO=C(NCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIInChI=1S/C26H27N3O4/c30-23(24(31)26(33)29-15-5-9-22(29)20-6-2-1-3-7-20)25(32)28-16-18-10-12-19(13-11-18)21-8-4-14-27-17-21/h1-4,6-8,10-14,17,22-24,30-31H,5,9,15-16H2,(H,28,32)/t22-,23-,24-/m1/s1
InChIKeyBJJLXZDUELMSPM-WXFUMESZSA-N
MW445.52 g/mol
LogP2.45
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide

(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide (PubChem CID 54581563) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide
PubChem CID54581563
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide
SMILESO=C(NCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIInChI=1S/C26H27N3O4/c30-23(24(31)26(33)29-15-5-9-22(29)20-6-2-1-3-7-20)25(32)28-16-18-10-12-19(13-11-18)21-8-4-14-27-17-21/h1-4,6-8,10-14,17,22-24,30-31H,5,9,15-16H2,(H,28,32)/t22-,23-,24-/m1/s1
InChIKeyBJJLXZDUELMSPM-WXFUMESZSA-N
XLogP2.45
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide (CID 54581563) is (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide is O=C(NCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide?
The InChIKey is BJJLXZDUELMSPM-WXFUMESZSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-23(24(31)26(33)29-15-5-9-22(29)20-6-2-1-3-7-20)25(32)28-16-18-10-12-19(13-11-18)21-8-4-14-27-17-21/h1-4,6-8,10-14,17,22-24,30-31H,5,9,15-16H2,(H,28,32)/t22-,23-,24-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide has a molecular weight of 445.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[(4-pyridin-3-ylphenyl)methyl]butanamide is sourced from PubChem (CID 54581563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).