3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

C22H24N2O6S2 — CID 68543066

IUPAC3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCCNC(=O)N(c1csc2c3c(OCC(=O)O)c(C(=O)O)sc3cc-2c1)C1CCCCC1
InChIInChI=1S/C22H24N2O6S2/c1-2-23-22(29)24(13-6-4-3-5-7-13)14-8-12-9-15-17(19(12)31-11-14)18(30-10-16(25)26)20(32-15)21(27)28/h8-9,11,13H,2-7,10H2,1H3,(H,23,29)(H,25,26)(H,27,28)
InChIKeyYHQSURFCTHRREN-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.10
Rot. Bonds7

About 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68543066) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68543066
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCCNC(=O)N(c1csc2c3c(OCC(=O)O)c(C(=O)O)sc3cc-2c1)C1CCCCC1
InChIInChI=1S/C22H24N2O6S2/c1-2-23-22(29)24(13-6-4-3-5-7-13)14-8-12-9-15-17(19(12)31-11-14)18(30-10-16(25)26)20(32-15)21(27)28/h8-9,11,13H,2-7,10H2,1H3,(H,23,29)(H,25,26)(H,27,28)
InChIKeyYHQSURFCTHRREN-UHFFFAOYSA-N
XLogP5.10
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68543066) is 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is CCNC(=O)N(c1csc2c3c(OCC(=O)O)c(C(=O)O)sc3cc-2c1)C1CCCCC1.
What is the InChIKey of 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is YHQSURFCTHRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-2-23-22(29)24(13-6-4-3-5-7-13)14-8-12-9-15-17(19(12)31-11-14)18(30-10-16(25)26)20(32-15)21(27)28/h8-9,11,13H,2-7,10H2,1H3,(H,23,29)(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-10-[cyclohexyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is sourced from PubChem (CID 68543066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).