(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide

C21H33FN2O4S — CID 143154239

IUPAC(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
SMILESCC(F)CCCC(C)C1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIInChI=1S/C21H33FN2O4S/c1-14(6-3-7-15(2)22)17-9-4-12-24(17)21(28)19(26)18(25)20(27)23-11-10-16-8-5-13-29-16/h5,8,13-15,17-19,25-26H,3-4,6-7,9-12H2,1-2H3,(H,23,27)/t14?,15?,17?,18-,19-/m1/s1
InChIKeySJHYYBWINLSTEX-MYGBXNKMSA-N
MW428.57 g/mol
LogP2.28
Rot. Bonds11

About (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide

(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 143154239) has the molecular formula C21H33FN2O4S and a molecular weight of 428.57 g/mol. Its IUPAC name is (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID143154239
Molecular FormulaC21H33FN2O4S
Molecular Weight428.57 g/mol
Exact Mass428.21
IUPAC Name(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
SMILESCC(F)CCCC(C)C1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIInChI=1S/C21H33FN2O4S/c1-14(6-3-7-15(2)22)17-9-4-12-24(17)21(28)19(26)18(25)20(27)23-11-10-16-8-5-13-29-16/h5,8,13-15,17-19,25-26H,3-4,6-7,9-12H2,1-2H3,(H,23,27)/t14?,15?,17?,18-,19-/m1/s1
InChIKeySJHYYBWINLSTEX-MYGBXNKMSA-N
XLogP2.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143153799
2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
(2R,3R)-4-[(2R)-2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylmethyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143155603
(2R)-2,3-dihydroxy-4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 143155588
2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
ethyl 2-[1-[2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]acetate
CID 73069903
2-[3-(ethoxymethyl)piperidin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 56790234
ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
CID 58751833
2-(3,5-dimethylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858751
(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
CID 11682301
2-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 95342533
2-(4-ethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858737

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide (CID 143154239) is (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide is CC(F)CCCC(C)C1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1.
What is the InChIKey of (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is SJHYYBWINLSTEX-MYGBXNKMSA-N. The full InChI is InChI=1S/C21H33FN2O4S/c1-14(6-3-7-15(2)22)17-9-4-12-24(17)21(28)19(26)18(25)20(27)23-11-10-16-8-5-13-29-16/h5,8,13-15,17-19,25-26H,3-4,6-7,9-12H2,1-2H3,(H,23,27)/t14?,15?,17?,18-,19-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 428.57 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 143154239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).