(2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H26N4O3S — CID 54206963

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN1CC2CC(C1)CN(/C=N/[C@@H]1C(=O)N3[C@@H]1SC(C)(C)[C@@H]3C(=O)O)C2
InChIInChI=1S/C17H26N4O3S/c1-17(2)13(16(23)24)21-14(22)12(15(21)25-17)18-9-20-7-10-4-11(8-20)6-19(3)5-10/h9-13,15H,4-8H2,1-3H3,(H,23,24)/b18-9+/t10?,11?,12-,13+,15-/m1/s1
InChIKeyPTDXOCAIHPOCBF-PPBHTNGGSA-N
MW366.49 g/mol
LogP0.41
Rot. Bonds3

About (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54206963) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54206963
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN1CC2CC(C1)CN(/C=N/[C@@H]1C(=O)N3[C@@H]1SC(C)(C)[C@@H]3C(=O)O)C2
InChIInChI=1S/C17H26N4O3S/c1-17(2)13(16(23)24)21-14(22)12(15(21)25-17)18-9-20-7-10-4-11(8-20)6-19(3)5-10/h9-13,15H,4-8H2,1-3H3,(H,23,24)/b18-9+/t10?,11?,12-,13+,15-/m1/s1
InChIKeyPTDXOCAIHPOCBF-PPBHTNGGSA-N
XLogP0.41
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54206963) is (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN1CC2CC(C1)CN(/C=N/[C@@H]1C(=O)N3[C@@H]1SC(C)(C)[C@@H]3C(=O)O)C2.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PTDXOCAIHPOCBF-PPBHTNGGSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-17(2)13(16(23)24)21-14(22)12(15(21)25-17)18-9-20-7-10-4-11(8-20)6-19(3)5-10/h9-13,15H,4-8H2,1-3H3,(H,23,24)/b18-9+/t10?,11?,12-,13+,15-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 366.49 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54206963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).