(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

C22H28N2O4S — CID 22874525

IUPAC(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESO=C(NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)CC1CCCCC1
InChIInChI=1S/C22H28N2O4S/c25-20(18(29)11-13-5-2-1-3-6-13)23-16-10-9-14-7-4-8-15-12-17(22(27)28)24(19(14)15)21(16)26/h4,7-8,13,16-18,29H,1-3,5-6,9-12H2,(H,23,25)(H,27,28)/t16?,17-,18-/m0/s1
InChIKeyYCOANDKMIQUKMX-FQECFTEESA-N
MW416.54 g/mol
LogP2.73
Rot. Bonds5

About (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 22874525) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID22874525
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESO=C(NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)CC1CCCCC1
InChIInChI=1S/C22H28N2O4S/c25-20(18(29)11-13-5-2-1-3-6-13)23-16-10-9-14-7-4-8-15-12-17(22(27)28)24(19(14)15)21(16)26/h4,7-8,13,16-18,29H,1-3,5-6,9-12H2,(H,23,25)(H,27,28)/t16?,17-,18-/m0/s1
InChIKeyYCOANDKMIQUKMX-FQECFTEESA-N
XLogP2.73
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-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)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The IUPAC name of (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 22874525) is (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.
What is the SMILES notation for (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The canonical SMILES for (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is O=C(NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)CC1CCCCC1.
What is the InChIKey of (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is YCOANDKMIQUKMX-FQECFTEESA-N. The full InChI is InChI=1S/C22H28N2O4S/c25-20(18(29)11-13-5-2-1-3-6-13)23-16-10-9-14-7-4-8-15-12-17(22(27)28)24(19(14)15)21(16)26/h4,7-8,13,16-18,29H,1-3,5-6,9-12H2,(H,23,25)(H,27,28)/t16?,17-,18-/m0/s1.
What are the key properties of (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 416.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 22874525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).