(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide

C20H26N2O4S — CID 70329892

IUPAC(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
SMILESO=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O4S/c23-17(19(25)21-11-10-15-8-5-13-27-15)18(24)20(26)22-12-4-9-16(22)14-6-2-1-3-7-14/h1-3,5-7,13,15-18,23-24H,4,8-12H2,(H,21,25)/t15?,16-,17+,18+/m0/s1
InChIKeyAUCMGJGUTJPFCI-ASQKFFOYSA-N
MW390.51 g/mol
LogP1.60
Rot. Bonds7

About (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide

(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 70329892) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID70329892
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
SMILESO=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O4S/c23-17(19(25)21-11-10-15-8-5-13-27-15)18(24)20(26)22-12-4-9-16(22)14-6-2-1-3-7-14/h1-3,5-7,13,15-18,23-24H,4,8-12H2,(H,21,25)/t15?,16-,17+,18+/m0/s1
InChIKeyAUCMGJGUTJPFCI-ASQKFFOYSA-N
XLogP1.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 70330238
(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 70329576
(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329937
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
(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-[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-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 143479525
(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-cyanothiophen-3-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54582564
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 58923074

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide (CID 70329892) is (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide is O=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is AUCMGJGUTJPFCI-ASQKFFOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c23-17(19(25)21-11-10-15-8-5-13-27-15)18(24)20(26)22-12-4-9-16(22)14-6-2-1-3-7-14/h1-3,5-7,13,15-18,23-24H,4,8-12H2,(H,21,25)/t15?,16-,17+,18+/m0/s1.
What are the key properties of (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 390.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 70329892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).