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

C21H31N5O3S — CID 22825669

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1nccn1CCCC1CCN(/C=N/[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)CC1
InChIInChI=1S/C21H31N5O3S/c1-14-22-8-12-25(14)9-4-5-15-6-10-24(11-7-15)13-23-16-18(27)26-17(20(28)29)21(2,3)30-19(16)26/h8,12-13,15-17,19H,4-7,9-11H2,1-3H3,(H,28,29)/b23-13+/t16-,17+,19-/m1/s1
InChIKeyMYRNBGYCIANQAQ-ODPMMZSESA-N
MW433.58 g/mol
LogP2.23
Rot. Bonds7

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

(2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22825669) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-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-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22825669
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1nccn1CCCC1CCN(/C=N/[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)CC1
InChIInChI=1S/C21H31N5O3S/c1-14-22-8-12-25(14)9-4-5-15-6-10-24(11-7-15)13-23-16-18(27)26-17(20(28)29)21(2,3)30-19(16)26/h8,12-13,15-17,19H,4-7,9-11H2,1-3H3,(H,28,29)/b23-13+/t16-,17+,19-/m1/s1
InChIKeyMYRNBGYCIANQAQ-ODPMMZSESA-N
XLogP2.23
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.23
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,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-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-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22825669) is (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-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-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-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-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1nccn1CCCC1CCN(/C=N/[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)CC1.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MYRNBGYCIANQAQ-ODPMMZSESA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-14-22-8-12-25(14)9-4-5-15-6-10-24(11-7-15)13-23-16-18(27)26-17(20(28)29)21(2,3)30-19(16)26/h8,12-13,15-17,19H,4-7,9-11H2,1-3H3,(H,28,29)/b23-13+/t16-,17+,19-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 433.58 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-methylimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22825669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).