(4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide

C8H13N3O3S2 — CID 102024175

IUPAC(4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide
SMILESCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C8H13N3O3S2/c1-4(12)10-6-3-16-15-2-5(7(9)13)11-8(6)14/h5-6H,2-3H2,1H3,(H2,9,13)(H,10,12)(H,11,14)/t5-,6-/m0/s1
InChIKeyWORWKQFJHDXYFR-WDSKDSINSA-N
MW263.34 g/mol
LogP-1.14
Rot. Bonds2

About (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide

(4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide (PubChem CID 102024175) has the molecular formula C8H13N3O3S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide.

Molecular Properties

Compound Name(4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide
PubChem CID102024175
Molecular FormulaC8H13N3O3S2
Molecular Weight263.34 g/mol
Exact Mass263.04
IUPAC Name(4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide
SMILESCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C8H13N3O3S2/c1-4(12)10-6-3-16-15-2-5(7(9)13)11-8(6)14/h5-6H,2-3H2,1H3,(H2,9,13)(H,10,12)(H,11,14)/t5-,6-/m0/s1
InChIKeyWORWKQFJHDXYFR-WDSKDSINSA-N
XLogP-1.14
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide?
The IUPAC name of (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide (CID 102024175) is (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide.
What is the SMILES notation for (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide?
The canonical SMILES for (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide is CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide?
The InChIKey is WORWKQFJHDXYFR-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13N3O3S2/c1-4(12)10-6-3-16-15-2-5(7(9)13)11-8(6)14/h5-6H,2-3H2,1H3,(H2,9,13)(H,10,12)(H,11,14)/t5-,6-/m0/s1.
What are the key properties of (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide?
(4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide has a molecular weight of 263.34 g/mol, XLogP of -1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-acetamido-6-oxo-1,2,5-dithiazocane-4-carboxamide is sourced from PubChem (CID 102024175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).