(2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H33N5O3S — CID 70488327

IUPAC(2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCN1CCN=C1CCC1CCN(/C=N/C2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)O)CC1
InChIInChI=1S/C21H33N5O3S/c1-4-25-12-9-22-15(25)6-5-14-7-10-24(11-8-14)13-23-16-18(27)26-17(20(28)29)21(2,3)30-19(16)26/h13-14,16-17,19H,4-12H2,1-3H3,(H,28,29)/b23-13+/t16?,17-,19?/m0/s1
InChIKeyUOPITBLTEZTENE-HXIRUSMZSA-N
MW435.59 g/mol
LogP1.76
Rot. Bonds7

About (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70488327) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70488327
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Name(2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCN1CCN=C1CCC1CCN(/C=N/C2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)O)CC1
InChIInChI=1S/C21H33N5O3S/c1-4-25-12-9-22-15(25)6-5-14-7-10-24(11-8-14)13-23-16-18(27)26-17(20(28)29)21(2,3)30-19(16)26/h13-14,16-17,19H,4-12H2,1-3H3,(H,28,29)/b23-13+/t16?,17-,19?/m0/s1
InChIKeyUOPITBLTEZTENE-HXIRUSMZSA-N
XLogP1.76
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70488327) is (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCN1CCN=C1CCC1CCN(/C=N/C2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)O)CC1.
What is the InChIKey of (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UOPITBLTEZTENE-HXIRUSMZSA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-4-25-12-9-22-15(25)6-5-14-7-10-24(11-8-14)13-23-16-18(27)26-17(20(28)29)21(2,3)30-19(16)26/h13-14,16-17,19H,4-12H2,1-3H3,(H,28,29)/b23-13+/t16?,17-,19?/m0/s1.
What are the key properties of (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 435.59 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-[2-(1-ethyl-4,5-dihydroimidazol-2-yl)ethyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70488327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).