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

C21H21NO6S2 — CID 68543689

IUPAC11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCC(=O)N(c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1)C1CCCCC1
InChIInChI=1S/C21H21NO6S2/c1-11(23)22(13-5-3-2-4-6-13)15-8-7-12-9-14-17(19(12)30-15)18(28-10-16(24)25)20(29-14)21(26)27/h7-9,13H,2-6,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyYOLVHGTXZIBEMR-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.91
Rot. Bonds6

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

11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68543689) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68543689
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCC(=O)N(c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1)C1CCCCC1
InChIInChI=1S/C21H21NO6S2/c1-11(23)22(13-5-3-2-4-6-13)15-8-7-12-9-14-17(19(12)30-15)18(28-10-16(24)25)20(29-14)21(26)27/h7-9,13H,2-6,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyYOLVHGTXZIBEMR-UHFFFAOYSA-N
XLogP4.91
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The IUPAC name of 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68543689) is 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.
What is the SMILES notation for 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The canonical SMILES for 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is CC(=O)N(c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1)C1CCCCC1.
What is the InChIKey of 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is YOLVHGTXZIBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-11(23)22(13-5-3-2-4-6-13)15-8-7-12-9-14-17(19(12)30-15)18(28-10-16(24)25)20(29-14)21(26)27/h7-9,13H,2-6,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is sourced from PubChem (CID 68543689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).