(2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H20N4O4S2 — CID 54011460

About (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54011460) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54011460
• Molecular Formula: C16H20N4O4S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.09
• IUPAC Name: (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: C/N=C(\N)C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1cccs1
• InChI: InChI=1S/C16H20N4O4S2/c1-16(2)10(15(23)24)20-13(22)9(14(20)26-16)19-12(21)8(11(17)18-3)7-5-4-6-25-7/h4-6,8-10,14H,1-3H3,(H2,17,18)(H,19,21)(H,23,24)/t8?,9-,10+,14-/m1/s1
• InChIKey: KSRARLWCCLMPBK-BUMJYQQGSA-N
• XLogP: 0.45
• TPSA: 125.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54011460) is (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-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-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C/N=C(\N)C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1cccs1.

What is the InChIKey of (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is KSRARLWCCLMPBK-BUMJYQQGSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-16(2)10(15(23)24)20-13(22)9(14(20)26-16)19-12(21)8(11(17)18-3)7-5-4-6-25-7/h4-6,8-10,14H,1-3H3,(H2,17,18)(H,19,21)(H,23,24)/t8?,9-,10+,14-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[(3-amino-3-methylimino-2-thiophen-2-ylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54011460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).