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

C22H34N2O4S — CID 143153799

IUPAC(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
SMILESCC1CCCC([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C22H34N2O4S/c1-15-5-2-6-16(10-9-15)18-8-3-13-24(18)22(28)20(26)19(25)21(27)23-12-11-17-7-4-14-29-17/h4,7,14-16,18-20,25-26H,2-3,5-6,8-13H2,1H3,(H,23,27)/t15?,16?,18-,19+,20+/m0/s1
InChIKeyUOGYHTJEPGDGRQ-SSYYCLFMSA-N
MW422.59 g/mol
LogP2.34
Rot. Bonds7

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

(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 143153799) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID143153799
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
SMILESCC1CCCC([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C22H34N2O4S/c1-15-5-2-6-16(10-9-15)18-8-3-13-24(18)22(28)20(26)19(25)21(27)23-12-11-17-7-4-14-29-17/h4,7,14-16,18-20,25-26H,2-3,5-6,8-13H2,1H3,(H,23,27)/t15?,16?,18-,19+,20+/m0/s1
InChIKeyUOGYHTJEPGDGRQ-SSYYCLFMSA-N
XLogP2.34
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)butanamide
CID 143155083
(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143154239
(2R)-2,3-dihydroxy-4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 143155588
(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
2-[(2S)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 95342533
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
ethyl 3-[1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-thiophen-2-ylethylamino)butanoyl]piperidin-4-yl]propanoate
CID 58751833
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
2-(3,5-dimethylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858751
1-amino-3-methyl-N-(2-thiophen-2-ylethyl)cyclohexane-1-carboxamide
CID 64551642
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 11705898

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide (CID 143153799) is (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide is CC1CCCC([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)CC1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is UOGYHTJEPGDGRQ-SSYYCLFMSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-15-5-2-6-16(10-9-15)18-8-3-13-24(18)22(28)20(26)19(25)21(27)23-12-11-17-7-4-14-29-17/h4,7,14-16,18-20,25-26H,2-3,5-6,8-13H2,1H3,(H,23,27)/t15?,16?,18-,19+,20+/m0/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 422.59 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 143153799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).