3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

C23H26N2O6S2 — CID 68542587

IUPAC3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCCNC(=O)N(CC1CCCCC1)c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1
InChIInChI=1S/C23H26N2O6S2/c1-2-24-23(30)25(11-13-6-4-3-5-7-13)16-9-8-14-10-15-18(20(14)33-16)19(31-12-17(26)27)21(32-15)22(28)29/h8-10,13H,2-7,11-12H2,1H3,(H,24,30)(H,26,27)(H,28,29)
InChIKeyHTJFQOHOEYRTCE-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.35
Rot. Bonds8

About 3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68542587) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-(carboxymethoxy)-11-[cyclohexylmethyl(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)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68542587
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Name3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCCNC(=O)N(CC1CCCCC1)c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1
InChIInChI=1S/C23H26N2O6S2/c1-2-24-23(30)25(11-13-6-4-3-5-7-13)16-9-8-14-10-15-18(20(14)33-16)19(31-12-17(26)27)21(32-15)22(28)29/h8-10,13H,2-7,11-12H2,1H3,(H,24,30)(H,26,27)(H,28,29)
InChIKeyHTJFQOHOEYRTCE-UHFFFAOYSA-N
XLogP5.35
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-11-[cyclohexylmethyl(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)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68542587) is 3-(carboxymethoxy)-11-[cyclohexylmethyl(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)-11-[cyclohexylmethyl(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)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is CCNC(=O)N(CC1CCCCC1)c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1.
What is the InChIKey of 3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is HTJFQOHOEYRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-2-24-23(30)25(11-13-6-4-3-5-7-13)16-9-8-14-10-15-18(20(14)33-16)19(31-12-17(26)27)21(32-15)22(28)29/h8-10,13H,2-7,11-12H2,1H3,(H,24,30)(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethoxy)-11-[cyclohexylmethyl(ethylcarbamoyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
3-(carboxymethoxy)-11-[cyclohexylmethyl(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 490.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-11-[cyclohexylmethyl(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 68542587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).