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

C18H26N6O3S — CID 22825660

IUPAC(2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCC(Cn4ccnc4N)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H26N6O3S/c1-18(2)13(16(26)27)24-14(25)12(15(24)28-18)21-10-22-6-3-11(4-7-22)9-23-8-5-20-17(23)19/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H2,19,20)(H,26,27)/b21-10+/t12-,13+,15-/m1/s1
InChIKeyXIFJFOOEOJCJHI-ZEMPUVATSA-N
MW406.51 g/mol
LogP0.72
Rot. Bonds5

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

(2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22825660) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]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,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22825660
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name(2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCC(Cn4ccnc4N)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H26N6O3S/c1-18(2)13(16(26)27)24-14(25)12(15(24)28-18)21-10-22-6-3-11(4-7-22)9-23-8-5-20-17(23)19/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H2,19,20)(H,26,27)/b21-10+/t12-,13+,15-/m1/s1
InChIKeyXIFJFOOEOJCJHI-ZEMPUVATSA-N
XLogP0.72
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-6-[[4-[(2-aminoimidazol-1-yl)methyl]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,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22825660) is (2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]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,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]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,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-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(Cn4ccnc4N)CC3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XIFJFOOEOJCJHI-ZEMPUVATSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-18(2)13(16(26)27)24-14(25)12(15(24)28-18)21-10-22-6-3-11(4-7-22)9-23-8-5-20-17(23)19/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H2,19,20)(H,26,27)/b21-10+/t12-,13+,15-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]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 406.51 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[4-[(2-aminoimidazol-1-yl)methyl]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 22825660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).