(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide

C26H26ClN3O4 — CID 54580566

IUPAC(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide
SMILESO=C(NCc1ccc(-c2ccccc2)nc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C26H26ClN3O4/c27-20-9-4-8-19(14-20)22-10-5-13-30(22)26(34)24(32)23(31)25(33)29-16-17-11-12-21(28-15-17)18-6-2-1-3-7-18/h1-4,6-9,11-12,14-15,22-24,31-32H,5,10,13,16H2,(H,29,33)/t22?,23-,24-/m1/s1
InChIKeyKFPKPRXWALTBIY-HEYJASKDSA-N
MW479.96 g/mol
LogP3.10
Rot. Bonds7

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide (PubChem CID 54580566) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide
PubChem CID54580566
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide
SMILESO=C(NCc1ccc(-c2ccccc2)nc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C26H26ClN3O4/c27-20-9-4-8-19(14-20)22-10-5-13-30(22)26(34)24(32)23(31)25(33)29-16-17-11-12-21(28-15-17)18-6-2-1-3-7-18/h1-4,6-9,11-12,14-15,22-24,31-32H,5,10,13,16H2,(H,29,33)/t22?,23-,24-/m1/s1
InChIKeyKFPKPRXWALTBIY-HEYJASKDSA-N
XLogP3.10
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide?
The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide (CID 54580566) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide?
The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide is O=C(NCc1ccc(-c2ccccc2)nc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide?
The InChIKey is KFPKPRXWALTBIY-HEYJASKDSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-20-9-4-8-19(14-20)22-10-5-13-30(22)26(34)24(32)23(31)25(33)29-16-17-11-12-21(28-15-17)18-6-2-1-3-7-18/h1-4,6-9,11-12,14-15,22-24,31-32H,5,10,13,16H2,(H,29,33)/t22?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide?
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide has a molecular weight of 479.96 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(6-phenyl-3-pyridinyl)methyl]butanamide is sourced from PubChem (CID 54580566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).