2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile

C29H29ClN2O4S — CID 123418629

IUPAC2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1csc(CCCC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)c1
InChIInChI=1S/C29H29ClN2O4S/c30-23-9-3-8-21(16-23)25-11-5-13-32(25)29(36)28(35)27(34)26(33)12-4-10-24-15-19(18-37-24)14-20-6-1-2-7-22(20)17-31/h1-3,6-9,15-16,18,25,27-28,34-35H,4-5,10-14H2/t25-,27+,28-/m1/s1
InChIKeyUCBLFMFIHSMTQY-FPNNDXFKSA-N
MW537.08 g/mol
LogP4.84
Rot. Bonds10

About 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile

2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile (PubChem CID 123418629) has the molecular formula C29H29ClN2O4S and a molecular weight of 537.08 g/mol. Its IUPAC name is 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile
PubChem CID123418629
Molecular FormulaC29H29ClN2O4S
Molecular Weight537.08 g/mol
Exact Mass536.15
IUPAC Name2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1csc(CCCC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)c1
InChIInChI=1S/C29H29ClN2O4S/c30-23-9-3-8-21(16-23)25-11-5-13-32(25)29(36)28(35)27(34)26(33)12-4-10-24-15-19(18-37-24)14-20-6-1-2-7-22(20)17-31/h1-3,6-9,15-16,18,25,27-28,34-35H,4-5,10-14H2/t25-,27+,28-/m1/s1
InChIKeyUCBLFMFIHSMTQY-FPNNDXFKSA-N
XLogP4.84
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
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N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
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(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143153832
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-6-[4-(2-oxopyrrolidin-1-yl)phenyl]hexane-1,4-dione
CID 123702013
(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-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
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(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
(2R,3R)-N-[[1-(2-aminophenyl)piperidin-4-yl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 70329349
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione
CID 123582749
(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)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 58751817

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile (CID 123418629) is 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cc1csc(CCCC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile?
The InChIKey is UCBLFMFIHSMTQY-FPNNDXFKSA-N. The full InChI is InChI=1S/C29H29ClN2O4S/c30-23-9-3-8-21(16-23)25-11-5-13-32(25)29(36)28(35)27(34)26(33)12-4-10-24-15-19(18-37-24)14-20-6-1-2-7-22(20)17-31/h1-3,6-9,15-16,18,25,27-28,34-35H,4-5,10-14H2/t25-,27+,28-/m1/s1.
What are the key properties of 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile?
2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile has a molecular weight of 537.08 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5R,6R)-7-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-5,6-dihydroxy-4,7-dioxoheptyl]thiophen-3-yl]methyl]benzonitrile is sourced from PubChem (CID 123418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).