dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate

C19H25N3O6S2 — CID 10527750

IUPACdimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate
SMILESCOC(=O)[C@@H]1CSCCCCSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N1
InChIInChI=1S/C19H25N3O6S2/c1-27-18(25)14-10-29-8-3-4-9-30-11-15(19(26)28-2)22-17(24)13-7-5-6-12(20-13)16(23)21-14/h5-7,14-15H,3-4,8-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyJJWVPZIJRJXPAC-GJZGRUSLSA-N
MW455.56 g/mol
LogP0.88
Rot. Bonds2

About dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate

dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate (PubChem CID 10527750) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate
PubChem CID10527750
Molecular FormulaC19H25N3O6S2
Molecular Weight455.56 g/mol
Exact Mass455.12
IUPAC Namedimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate
SMILESCOC(=O)[C@@H]1CSCCCCSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N1
InChIInChI=1S/C19H25N3O6S2/c1-27-18(25)14-10-29-8-3-4-9-30-11-15(19(26)28-2)22-17(24)13-7-5-6-12(20-13)16(23)21-14/h5-7,14-15H,3-4,8-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyJJWVPZIJRJXPAC-GJZGRUSLSA-N
XLogP0.88
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate?
The IUPAC name of dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate (CID 10527750) is dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate.
What is the SMILES notation for dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate?
The canonical SMILES for dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate is COC(=O)[C@@H]1CSCCCCSC[C@@H](C(=O)OC)NC(=O)c2cccc(n2)C(=O)N1.
What is the InChIKey of dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate?
The InChIKey is JJWVPZIJRJXPAC-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-27-18(25)14-10-29-8-3-4-9-30-11-15(19(26)28-2)22-17(24)13-7-5-6-12(20-13)16(23)21-14/h5-7,14-15H,3-4,8-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,15-/m0/s1.
What are the key properties of dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate?
dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate has a molecular weight of 455.56 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate is sourced from PubChem (CID 10527750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).