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

C20H28N6O5S — CID 22825665

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCC(CCCn4ccnc4[N+](=O)[O-])CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H28N6O5S/c1-20(2)15(18(28)29)25-16(27)14(17(25)32-20)22-12-23-9-5-13(6-10-23)4-3-8-24-11-7-21-19(24)26(30)31/h7,11-15,17H,3-6,8-10H2,1-2H3,(H,28,29)/b22-12+/t14-,15+,17-/m1/s1
InChIKeyLWIIUXBMTPJHRQ-UTEPHESZSA-N
MW464.55 g/mol
LogP1.83
Rot. Bonds8

About (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-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-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22825665) has the molecular formula C20H28N6O5S and a molecular weight of 464.55 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-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-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22825665
Molecular FormulaC20H28N6O5S
Molecular Weight464.55 g/mol
Exact Mass464.18
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCC(CCCn4ccnc4[N+](=O)[O-])CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H28N6O5S/c1-20(2)15(18(28)29)25-16(27)14(17(25)32-20)22-12-23-9-5-13(6-10-23)4-3-8-24-11-7-21-19(24)26(30)31/h7,11-15,17H,3-6,8-10H2,1-2H3,(H,28,29)/b22-12+/t14-,15+,17-/m1/s1
InChIKeyLWIIUXBMTPJHRQ-UTEPHESZSA-N
XLogP1.83
TPSA134.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-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-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22825665) is (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-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-nitroimidazol-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-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](/N=C/N3CCC(CCCn4ccnc4[N+](=O)[O-])CC3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-1-yl)propyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LWIIUXBMTPJHRQ-UTEPHESZSA-N. The full InChI is InChI=1S/C20H28N6O5S/c1-20(2)15(18(28)29)25-16(27)14(17(25)32-20)22-12-23-9-5-13(6-10-23)4-3-8-24-11-7-21-19(24)26(30)31/h7,11-15,17H,3-6,8-10H2,1-2H3,(H,28,29)/b22-12+/t14-,15+,17-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-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-nitroimidazol-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 464.55 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[[4-[3-(2-nitroimidazol-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 22825665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).