(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid

C22H20N2O5S — CID 22874528

IUPAC(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
SMILESO=C1CC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N2c3c(cccc31)C[C@H]2C(=O)O
InChIInChI=1S/C22H20N2O5S/c25-17-11-15(23-20(26)18(30)9-12-5-2-1-3-6-12)21(27)24-16(22(28)29)10-13-7-4-8-14(17)19(13)24/h1-8,15-16,18,30H,9-11H2,(H,23,26)(H,28,29)/t15?,16-,18-/m0/s1
InChIKeyOZYMOOJAVVKLHA-YLGOGADGSA-N
MW424.48 g/mol
LogP1.64
Rot. Bonds5

About (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid

(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid (PubChem CID 22874528) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
PubChem CID22874528
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
SMILESO=C1CC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N2c3c(cccc31)C[C@H]2C(=O)O
InChIInChI=1S/C22H20N2O5S/c25-17-11-15(23-20(26)18(30)9-12-5-2-1-3-6-12)21(27)24-16(22(28)29)10-13-7-4-8-14(17)19(13)24/h1-8,15-16,18,30H,9-11H2,(H,23,26)(H,28,29)/t15?,16-,18-/m0/s1
InChIKeyOZYMOOJAVVKLHA-YLGOGADGSA-N
XLogP1.64
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The IUPAC name of (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid (CID 22874528) is (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid.
What is the SMILES notation for (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The canonical SMILES for (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid is O=C1CC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N2c3c(cccc31)C[C@H]2C(=O)O.
What is the InChIKey of (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The InChIKey is OZYMOOJAVVKLHA-YLGOGADGSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-17-11-15(23-20(26)18(30)9-12-5-2-1-3-6-12)21(27)24-16(22(28)29)10-13-7-4-8-14(17)19(13)24/h1-8,15-16,18,30H,9-11H2,(H,23,26)(H,28,29)/t15?,16-,18-/m0/s1.
What are the key properties of (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid is sourced from PubChem (CID 22874528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).