(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid

C15H24N2O4S3 — CID 166789849

IUPAC(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid
SMILESCSCC[C@H]1NC(=O)CC/C=C/CCSSC[C@H](C(=O)O)NC1=O
InChIInChI=1S/C15H24N2O4S3/c1-22-9-7-11-14(19)17-12(15(20)21)10-24-23-8-5-3-2-4-6-13(18)16-11/h2-3,11-12H,4-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b3-2+/t11-,12-/m1/s1
InChIKeyNLJMMMKRJOMLMG-JGLYPNHGSA-N
MW392.57 g/mol
LogP1.92
Rot. Bonds4

About (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid

(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid (PubChem CID 166789849) has the molecular formula C15H24N2O4S3 and a molecular weight of 392.57 g/mol. Its IUPAC name is (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid.

Molecular Properties

Compound Name(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid
PubChem CID166789849
Molecular FormulaC15H24N2O4S3
Molecular Weight392.57 g/mol
Exact Mass392.09
IUPAC Name(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid
SMILESCSCC[C@H]1NC(=O)CC/C=C/CCSSC[C@H](C(=O)O)NC1=O
InChIInChI=1S/C15H24N2O4S3/c1-22-9-7-11-14(19)17-12(15(20)21)10-24-23-8-5-3-2-4-6-13(18)16-11/h2-3,11-12H,4-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b3-2+/t11-,12-/m1/s1
InChIKeyNLJMMMKRJOMLMG-JGLYPNHGSA-N
XLogP1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid?
The IUPAC name of (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid (CID 166789849) is (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid.
What is the SMILES notation for (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid?
The canonical SMILES for (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid is CSCC[C@H]1NC(=O)CC/C=C/CCSSC[C@H](C(=O)O)NC1=O.
What is the InChIKey of (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid?
The InChIKey is NLJMMMKRJOMLMG-JGLYPNHGSA-N. The full InChI is InChI=1S/C15H24N2O4S3/c1-22-9-7-11-14(19)17-12(15(20)21)10-24-23-8-5-3-2-4-6-13(18)16-11/h2-3,11-12H,4-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b3-2+/t11-,12-/m1/s1.
What are the key properties of (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid?
(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid has a molecular weight of 392.57 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid is sourced from PubChem (CID 166789849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).