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

C22H23NO6S2 — CID 68542998

IUPAC11-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCC(=O)N(CC1CCCCC1)c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1
InChIInChI=1S/C22H23NO6S2/c1-12(24)23(10-13-5-3-2-4-6-13)16-8-7-14-9-15-18(20(14)31-16)19(29-11-17(25)26)21(30-15)22(27)28/h7-9,13H,2-6,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyRHLZGPZJJPPEAP-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.16
Rot. Bonds7

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

11-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68542998) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 11-[acetyl(cyclohexylmethyl)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(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68542998
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name11-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESCC(=O)N(CC1CCCCC1)c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1
InChIInChI=1S/C22H23NO6S2/c1-12(24)23(10-13-5-3-2-4-6-13)16-8-7-14-9-15-18(20(14)31-16)19(29-11-17(25)26)21(30-15)22(27)28/h7-9,13H,2-6,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyRHLZGPZJJPPEAP-UHFFFAOYSA-N
XLogP5.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[acetyl(cyclohexylmethyl)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(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68542998) is 11-[acetyl(cyclohexylmethyl)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(cyclohexylmethyl)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(cyclohexylmethyl)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(CC1CCCCC1)c1ccc2cc3sc(C(=O)O)c(OCC(=O)O)c3c-2s1.
What is the InChIKey of 11-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is RHLZGPZJJPPEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-12(24)23(10-13-5-3-2-4-6-13)16-8-7-14-9-15-18(20(14)31-16)19(29-11-17(25)26)21(30-15)22(27)28/h7-9,13H,2-6,10-11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 11-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
11-[acetyl(cyclohexylmethyl)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 461.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[acetyl(cyclohexylmethyl)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 68542998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).