(1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid

C26H22N2O5S — CID 70025944

IUPAC(1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](CON2C(=O)c3ccncc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H22N2O5S/c29-24-20-12-13-27-14-21(20)25(30)28(24)33-15-18-8-11-22(23(18)26(31)32)34-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h1-7,9-10,12-14,18,22-23H,8,11,15H2,(H,31,32)/t18-,22-,23-/m0/s1
InChIKeyZCQRFPFQADLFRB-TZYHBYERSA-N
MW474.54 g/mol
LogP4.55
Rot. Bonds7

About (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid

(1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 70025944) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID70025944
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name(1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](CON2C(=O)c3ccncc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H22N2O5S/c29-24-20-12-13-27-14-21(20)25(30)28(24)33-15-18-8-11-22(23(18)26(31)32)34-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h1-7,9-10,12-14,18,22-23H,8,11,15H2,(H,31,32)/t18-,22-,23-/m0/s1
InChIKeyZCQRFPFQADLFRB-TZYHBYERSA-N
XLogP4.55
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 70025944) is (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid is O=C(O)[C@H]1[C@H](CON2C(=O)c3ccncc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is ZCQRFPFQADLFRB-TZYHBYERSA-N. The full InChI is InChI=1S/C26H22N2O5S/c29-24-20-12-13-27-14-21(20)25(30)28(24)33-15-18-8-11-22(23(18)26(31)32)34-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h1-7,9-10,12-14,18,22-23H,8,11,15H2,(H,31,32)/t18-,22-,23-/m0/s1.
What are the key properties of (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid?
(1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 474.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)oxymethyl]-5-(4-phenylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 70025944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).