(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid

C20H23N3O8S2 — CID 86282184

IUPAC(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid
SMILESCC1(C)CC(=O)SC[C@H](C(=O)O)NC(=O)c2cccc(n2)C(=O)N[C@@H](C(=O)O)CSC(=O)C1
InChIInChI=1S/C20H23N3O8S2/c1-20(2)6-14(24)32-8-12(18(28)29)22-16(26)10-4-3-5-11(21-10)17(27)23-13(19(30)31)9-33-15(25)7-20/h3-5,12-13H,6-9H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)(H,30,31)/t12-,13-/m1/s1
InChIKeyKYAFWSADXLOANC-CHWSQXEVSA-N
MW497.55 g/mol
LogP0.79
Rot. Bonds2

About (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid

(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid (PubChem CID 86282184) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid.

Molecular Properties

Compound Name(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid
PubChem CID86282184
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid
SMILESCC1(C)CC(=O)SC[C@H](C(=O)O)NC(=O)c2cccc(n2)C(=O)N[C@@H](C(=O)O)CSC(=O)C1
InChIInChI=1S/C20H23N3O8S2/c1-20(2)6-14(24)32-8-12(18(28)29)22-16(26)10-4-3-5-11(21-10)17(27)23-13(19(30)31)9-33-15(25)7-20/h3-5,12-13H,6-9H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)(H,30,31)/t12-,13-/m1/s1
InChIKeyKYAFWSADXLOANC-CHWSQXEVSA-N
XLogP0.79
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid?
The IUPAC name of (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid (CID 86282184) is (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid.
What is the SMILES notation for (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid?
The canonical SMILES for (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid is CC1(C)CC(=O)SC[C@H](C(=O)O)NC(=O)c2cccc(n2)C(=O)N[C@@H](C(=O)O)CSC(=O)C1.
What is the InChIKey of (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid?
The InChIKey is KYAFWSADXLOANC-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H23N3O8S2/c1-20(2)6-14(24)32-8-12(18(28)29)22-16(26)10-4-3-5-11(21-10)17(27)23-13(19(30)31)9-33-15(25)7-20/h3-5,12-13H,6-9H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)(H,30,31)/t12-,13-/m1/s1.
What are the key properties of (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid?
(4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,14S)-9,9-dimethyl-2,7,11,16-tetraoxo-6,12-dithia-3,15,21-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-4,14-dicarboxylic acid is sourced from PubChem (CID 86282184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).