(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid

C28H34N2O4S — CID 134830151

IUPAC(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO
InChIInChI=1S/C28H34N2O4S/c1-28(2,3)35(34)30-18-22-17-23(27(32)33)29-26(25(22)24(30)14-15-31)21-13-7-12-20(16-21)11-6-10-19-8-4-5-9-19/h7,12-13,16-17,19,24,31H,4-5,8-10,14-15,18H2,1-3H3,(H,32,33)/t24-,35-/m1/s1
InChIKeyMZVVNOJMHLYWKY-CGDLVVIGSA-N
MW494.66 g/mol
LogP5.08
Rot. Bonds6

About (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid

(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (PubChem CID 134830151) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
PubChem CID134830151
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO
InChIInChI=1S/C28H34N2O4S/c1-28(2,3)35(34)30-18-22-17-23(27(32)33)29-26(25(22)24(30)14-15-31)21-13-7-12-20(16-21)11-6-10-19-8-4-5-9-19/h7,12-13,16-17,19,24,31H,4-5,8-10,14-15,18H2,1-3H3,(H,32,33)/t24-,35-/m1/s1
InChIKeyMZVVNOJMHLYWKY-CGDLVVIGSA-N
XLogP5.08
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
The IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (CID 134830151) is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@H]1CCO.
What is the InChIKey of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
The InChIKey is MZVVNOJMHLYWKY-CGDLVVIGSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-28(2,3)35(34)30-18-22-17-23(27(32)33)29-26(25(22)24(30)14-15-31)21-13-7-12-20(16-21)11-6-10-19-8-4-5-9-19/h7,12-13,16-17,19,24,31H,4-5,8-10,14-15,18H2,1-3H3,(H,32,33)/t24-,35-/m1/s1.
What are the key properties of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid?
(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid has a molecular weight of 494.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 134830151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).