(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C26H27ClN2O4S — CID 143153832

IUPAC(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccc(Cc2ccccc2)s1)C(O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H27ClN2O4S/c27-19-9-4-8-18(15-19)22-10-5-13-29(22)26(33)24(31)23(30)25(32)28-16-21-12-11-20(34-21)14-17-6-2-1-3-7-17/h1-4,6-9,11-12,15,22-24,30-31H,5,10,13-14,16H2,(H,28,32)/t22-,23?,24-/m1/s1
InChIKeyIHEGKZYHPRGYTG-NZNOWSIYSA-N
MW499.03 g/mol
LogP3.69
Rot. Bonds8

About (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143153832) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID143153832
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccc(Cc2ccccc2)s1)C(O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H27ClN2O4S/c27-19-9-4-8-18(15-19)22-10-5-13-29(22)26(33)24(31)23(30)25(32)28-16-21-12-11-20(34-21)14-17-6-2-1-3-7-17/h1-4,6-9,11-12,15,22-24,30-31H,5,10,13-14,16H2,(H,28,32)/t22-,23?,24-/m1/s1
InChIKeyIHEGKZYHPRGYTG-NZNOWSIYSA-N
XLogP3.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 58751817
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 143154352
(2R,3R)-N-[[1-(2-aminophenyl)piperidin-4-yl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 70329349
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
CID 67578308
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
CID 54584511
(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
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 11705898
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[2-fluoro-4-(4-fluoro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931120

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 143153832) is (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1ccc(Cc2ccccc2)s1)C(O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is IHEGKZYHPRGYTG-NZNOWSIYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c27-19-9-4-8-18(15-19)22-10-5-13-29(22)26(33)24(31)23(30)25(32)28-16-21-12-11-20(34-21)14-17-6-2-1-3-7-17/h1-4,6-9,11-12,15,22-24,30-31H,5,10,13-14,16H2,(H,28,32)/t22-,23?,24-/m1/s1.
What are the key properties of (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 499.03 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143153832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).