trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)

C14H20F6N4O7S2 — CID 3088292

IUPACtrans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1CCSSCC[C@H](N)C(=O)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4O3S2.2C2HF3O2/c11-6-1-3-18-19-4-2-7(12)10(17)14-8(15)5-13-9(6)16;2*3-2(4,5)1(6)7/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15,17);2*(H,6,7)/t6-,7-;;/m0../s1
InChIKeySXKANJBALBCKOJ-JFYKYWLVSA-N
MW534.46 g/mol
LogP-0.16
Rot. Bonds

About trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)

trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 3088292) has the molecular formula C14H20F6N4O7S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametrans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)
PubChem CID3088292
Molecular FormulaC14H20F6N4O7S2
Molecular Weight534.46 g/mol
Exact Mass534.07
IUPAC Nametrans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1CCSSCC[C@H](N)C(=O)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4O3S2.2C2HF3O2/c11-6-1-3-18-19-4-2-7(12)10(17)14-8(15)5-13-9(6)16;2*3-2(4,5)1(6)7/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15,17);2*(H,6,7)/t6-,7-;;/m0../s1
InChIKeySXKANJBALBCKOJ-JFYKYWLVSA-N
XLogP-0.16
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid) (CID 3088292) is trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid) is N[C@H]1CCSSCC[C@H](N)C(=O)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SXKANJBALBCKOJ-JFYKYWLVSA-N. The full InChI is InChI=1S/C10H18N4O3S2.2C2HF3O2/c11-6-1-3-18-19-4-2-7(12)10(17)14-8(15)5-13-9(6)16;2*3-2(4,5)1(6)7/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15,17);2*(H,6,7)/t6-,7-;;/m0../s1.
What are the key properties of trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid)?
trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.46 g/mol, XLogP of -0.16, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5S,12S)-5,12-diamino-1,2-dithia-7,10-diazacyclotetradecane-6,8,11-trione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 3088292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).