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

C28H27N3O4 — CID 54584508

IUPAC(2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESN#Cc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H27N3O4/c29-17-22-9-4-5-10-23(22)20-14-12-19(13-15-20)18-30-27(34)25(32)26(33)28(35)31-16-6-11-24(31)21-7-2-1-3-8-21/h1-5,7-10,12-15,24-26,32-33H,6,11,16,18H2,(H,30,34)/t24-,25-,26-/m1/s1
InChIKeyWUEANMGDSFAGIX-TWJOJJKGSA-N
MW469.54 g/mol
LogP2.93
Rot. Bonds7

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

(2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 54584508) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID54584508
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name(2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESN#Cc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H27N3O4/c29-17-22-9-4-5-10-23(22)20-14-12-19(13-15-20)18-30-27(34)25(32)26(33)28(35)31-16-6-11-24(31)21-7-2-1-3-8-21/h1-5,7-10,12-15,24-26,32-33H,6,11,16,18H2,(H,30,34)/t24-,25-,26-/m1/s1
InChIKeyWUEANMGDSFAGIX-TWJOJJKGSA-N
XLogP2.93
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 54584508) is (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is N#Cc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is WUEANMGDSFAGIX-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H27N3O4/c29-17-22-9-4-5-10-23(22)20-14-12-19(13-15-20)18-30-27(34)25(32)26(33)28(35)31-16-6-11-24(31)21-7-2-1-3-8-21/h1-5,7-10,12-15,24-26,32-33H,6,11,16,18H2,(H,30,34)/t24-,25-,26-/m1/s1.
What are the key properties of (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
(2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 469.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 54584508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).