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

C27H26N4O4 — CID 54581565

IUPAC(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESN#Cc1cnccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H26N4O4/c28-15-21-17-29-13-12-22(21)19-10-8-18(9-11-19)16-30-26(34)24(32)25(33)27(35)31-14-4-7-23(31)20-5-2-1-3-6-20/h1-3,5-6,8-13,17,23-25,32-33H,4,7,14,16H2,(H,30,34)/t23-,24-,25-/m1/s1
InChIKeySJQXVRGUEYPOEU-UBFVSLLYSA-N
MW470.53 g/mol
LogP2.32
Rot. Bonds7

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

(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 54581565) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID54581565
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESN#Cc1cnccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H26N4O4/c28-15-21-17-29-13-12-22(21)19-10-8-18(9-11-19)16-30-26(34)24(32)25(33)27(35)31-14-4-7-23(31)20-5-2-1-3-6-20/h1-3,5-6,8-13,17,23-25,32-33H,4,7,14,16H2,(H,30,34)/t23-,24-,25-/m1/s1
InChIKeySJQXVRGUEYPOEU-UBFVSLLYSA-N
XLogP2.32
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-N-[[4-(2-cyanothiophen-3-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54582564
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 143479525
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
CID 67578308
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 143154352
N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 58923074
2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide
CID 143154150
(2R,3R,6R)-2,3-dihydroxy-1-[(2R)-2-phenylpyrrolidin-1-yl]-6-(4-pyridin-4-ylphenyl)heptane-1,4-dione
CID 123963361
(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329892
(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329937
(2R,3R)-N-[2-(4-benzyl-1,3-oxazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 46229873

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 54581565) is (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is N#Cc1cnccc1-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-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is SJQXVRGUEYPOEU-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-15-21-17-29-13-12-22(21)19-10-8-18(9-11-19)16-30-26(34)24(32)25(33)27(35)31-14-4-7-23(31)20-5-2-1-3-6-20/h1-3,5-6,8-13,17,23-25,32-33H,4,7,14,16H2,(H,30,34)/t23-,24-,25-/m1/s1.
What are the key properties of (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 470.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 54581565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).