N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane

C29H36N2O4S — CID 143479266

IUPACN-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
SMILESCC.O=C(NCCc1cc(Cc2ccccc2)cs1)C(O)C(O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C27H30N2O4S.C2H6/c30-24(25(31)27(33)29-15-7-12-23(29)21-10-5-2-6-11-21)26(32)28-14-13-22-17-20(18-34-22)16-19-8-3-1-4-9-19;1-2/h1-6,8-11,17-18,23-25,30-31H,7,12-16H2,(H,28,32);1-2H3
InChIKeyOOCNAMLQEKNVOX-UHFFFAOYSA-N
MW508.68 g/mol
LogP4.11
Rot. Bonds9

About N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane

N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane (PubChem CID 143479266) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane.

Molecular Properties

Compound NameN-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
PubChem CID143479266
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC NameN-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
SMILESCC.O=C(NCCc1cc(Cc2ccccc2)cs1)C(O)C(O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C27H30N2O4S.C2H6/c30-24(25(31)27(33)29-15-7-12-23(29)21-10-5-2-6-11-21)26(32)28-14-13-22-17-20(18-34-22)16-19-8-3-1-4-9-19;1-2/h1-6,8-11,17-18,23-25,30-31H,7,12-16H2,(H,28,32);1-2H3
InChIKeyOOCNAMLQEKNVOX-UHFFFAOYSA-N
XLogP4.11
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 58751842
(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-dihydroxybutanediamide
CID 70330618
(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide
CID 161471657
(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329937
(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-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329892
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
CID 59365218
(2R)-2,3-dihydroxy-4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 143155588
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane?
The IUPAC name of N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane (CID 143479266) is N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane.
What is the SMILES notation for N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane?
The canonical SMILES for N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane is CC.O=C(NCCc1cc(Cc2ccccc2)cs1)C(O)C(O)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane?
The InChIKey is OOCNAMLQEKNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S.C2H6/c30-24(25(31)27(33)29-15-7-12-23(29)21-10-5-2-6-11-21)26(32)28-14-13-22-17-20(18-34-22)16-19-8-3-1-4-9-19;1-2/h1-6,8-11,17-18,23-25,30-31H,7,12-16H2,(H,28,32);1-2H3.
What are the key properties of N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane?
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane has a molecular weight of 508.68 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane is sourced from PubChem (CID 143479266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).