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

C25H25BrN2O4S — CID 143479525

IUPAC(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCc1ccc(-c2sccc2Br)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C25H25BrN2O4S/c26-19-12-14-33-23(19)18-10-8-16(9-11-18)15-27-24(31)21(29)22(30)25(32)28-13-4-7-20(28)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20-22,29-30H,4,7,13,15H2,(H,27,31)/t20?,21-,22-/m1/s1
InChIKeyZFLRWMMMYNZQDN-HRUVVLKGSA-N
MW529.46 g/mol
LogP3.88
Rot. Bonds7

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

(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 143479525) has the molecular formula C25H25BrN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID143479525
Molecular FormulaC25H25BrN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.07
IUPAC Name(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCc1ccc(-c2sccc2Br)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C25H25BrN2O4S/c26-19-12-14-33-23(19)18-10-8-16(9-11-18)15-27-24(31)21(29)22(30)25(32)28-13-4-7-20(28)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20-22,29-30H,4,7,13,15H2,(H,27,31)/t20?,21-,22-/m1/s1
InChIKeyZFLRWMMMYNZQDN-HRUVVLKGSA-N
XLogP3.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54581565
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)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329937
(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-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329892
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 11705898
(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143153832
(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-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 143479525) is (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(NCc1ccc(-c2sccc2Br)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is ZFLRWMMMYNZQDN-HRUVVLKGSA-N. The full InChI is InChI=1S/C25H25BrN2O4S/c26-19-12-14-33-23(19)18-10-8-16(9-11-18)15-27-24(31)21(29)22(30)25(32)28-13-4-7-20(28)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20-22,29-30H,4,7,13,15H2,(H,27,31)/t20?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 529.46 g/mol, XLogP of 3.88, 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-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 143479525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).