(1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C23H24N4O5S — CID 174209276

IUPAC(1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(NC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)O)c1cc2cnccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O5S/c1-14(25-21(28)19-11-23(2)12-20(23)26(19)22(29)30)18-10-15-13-24-9-8-17(15)27(18)33(31,32)16-6-4-3-5-7-16/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,25,28)(H,29,30)/t14?,19-,20-,23+/m0/s1
InChIKeyUUWPVNGMZRDUDE-DDZQKVKXSA-N
MW468.54 g/mol
LogP2.98
Rot. Bonds5

About (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 174209276) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID174209276
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name(1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(NC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)O)c1cc2cnccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O5S/c1-14(25-21(28)19-11-23(2)12-20(23)26(19)22(29)30)18-10-15-13-24-9-8-17(15)27(18)33(31,32)16-6-4-3-5-7-16/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,25,28)(H,29,30)/t14?,19-,20-,23+/m0/s1
InChIKeyUUWPVNGMZRDUDE-DDZQKVKXSA-N
XLogP2.98
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 174209276) is (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(NC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)O)c1cc2cnccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is UUWPVNGMZRDUDE-DDZQKVKXSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-14(25-21(28)19-11-23(2)12-20(23)26(19)22(29)30)18-10-15-13-24-9-8-17(15)27(18)33(31,32)16-6-4-3-5-7-16/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,25,28)(H,29,30)/t14?,19-,20-,23+/m0/s1.
What are the key properties of (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 468.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-3-[1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 174209276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).