(2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

C19H22N2O4S — CID 22874513

IUPAC(2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cccc3c2N1C(=O)C(NC(=O)C1(S)CCCC1)CC3
InChIInChI=1S/C19H22N2O4S/c22-16-13(20-18(25)19(26)8-1-2-9-19)7-6-11-4-3-5-12-10-14(17(23)24)21(16)15(11)12/h3-5,13-14,26H,1-2,6-10H2,(H,20,25)(H,23,24)/t13?,14-/m0/s1
InChIKeyVJUCQNWYFINHQM-KZUDCZAMSA-N
MW374.46 g/mol
LogP1.70
Rot. Bonds3

About (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

(2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 22874513) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID22874513
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cccc3c2N1C(=O)C(NC(=O)C1(S)CCCC1)CC3
InChIInChI=1S/C19H22N2O4S/c22-16-13(20-18(25)19(26)8-1-2-9-19)7-6-11-4-3-5-12-10-14(17(23)24)21(16)15(11)12/h3-5,13-14,26H,1-2,6-10H2,(H,20,25)(H,23,24)/t13?,14-/m0/s1
InChIKeyVJUCQNWYFINHQM-KZUDCZAMSA-N
XLogP1.70
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The IUPAC name of (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 22874513) is (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.
What is the SMILES notation for (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The canonical SMILES for (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)C(NC(=O)C1(S)CCCC1)CC3.
What is the InChIKey of (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is VJUCQNWYFINHQM-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-16-13(20-18(25)19(26)8-1-2-9-19)7-6-11-4-3-5-12-10-14(17(23)24)21(16)15(11)12/h3-5,13-14,26H,1-2,6-10H2,(H,20,25)(H,23,24)/t13?,14-/m0/s1.
What are the key properties of (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-12-oxo-11-[(1-sulfanylcyclopentanecarbonyl)amino]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 22874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).