trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate

C12H21N3O4S2 — CID 59963557

IUPACtrans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
SMILESCOC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(C)(C)C(=O)N1
InChIInChI=1S/C12H21N3O4S2/c1-12(2)6-14-9(16)7(13)4-20-21-5-8(10(17)19-3)15-11(12)18/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,18)/t7-,8-/m0/s1
InChIKeyQWCYCURAIBODNS-YUMQZZPRSA-N
MW335.45 g/mol
LogP-0.49
Rot. Bonds1

About trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate

trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate (PubChem CID 59963557) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate.

Molecular Properties

Compound Nametrans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
PubChem CID59963557
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Nametrans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate
SMILESCOC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(C)(C)C(=O)N1
InChIInChI=1S/C12H21N3O4S2/c1-12(2)6-14-9(16)7(13)4-20-21-5-8(10(17)19-3)15-11(12)18/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,18)/t7-,8-/m0/s1
InChIKeyQWCYCURAIBODNS-YUMQZZPRSA-N
XLogP-0.49
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
The IUPAC name of trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate (CID 59963557) is trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate.
What is the SMILES notation for trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
The canonical SMILES for trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate is COC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(C)(C)C(=O)N1.
What is the InChIKey of trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
The InChIKey is QWCYCURAIBODNS-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-12(2)6-14-9(16)7(13)4-20-21-5-8(10(17)19-3)15-11(12)18/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,18)/t7-,8-/m0/s1.
What are the key properties of trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate?
trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate has a molecular weight of 335.45 g/mol, XLogP of -0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (4R,11R)-11-amino-7,7-dimethyl-6,10-dioxo-1,2-dithia-5,9-diazacyclododecane-4-carboxylate is sourced from PubChem (CID 59963557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).