2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

C19H21ClN8O4S — CID 22809565

About 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (PubChem CID 22809565) has the molecular formula C19H21ClN8O4S and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
• PubChem CID: 22809565
• Molecular Formula: C19H21ClN8O4S
• Molecular Weight: 492.95 g/mol
• Exact Mass: 492.11
• IUPAC Name: 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
• SMILES: CC1(C)S[C@H]2[C@H](NC(=O)C(NC(=O)NC(=O)CCl)c3ccccc3)C(=O)N2C1c1nn[nH]n1
• InChI: InChI=1S/C19H21ClN8O4S/c1-19(2)13(14-24-26-27-25-14)28-16(31)12(17(28)33-19)22-15(30)11(9-6-4-3-5-7-9)23-18(32)21-10(29)8-20/h3-7,11-13,17H,8H2,1-2H3,(H,22,30)(H2,21,23,29,32)(H,24,25,26,27)/t11?,12-,13?,17+/m1/s1
• InChIKey: ZRKFYJSFJMTHAF-KHOMISBKSA-N
• XLogP: 0.23
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.95
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

The IUPAC name of 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (CID 22809565) is 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

What is the SMILES notation for 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

The canonical SMILES for 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is CC1(C)S[C@H]2[C@H](NC(=O)C(NC(=O)NC(=O)CCl)c3ccccc3)C(=O)N2C1c1nn[nH]n1.

What is the InChIKey of 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

The InChIKey is ZRKFYJSFJMTHAF-KHOMISBKSA-N. The full InChI is InChI=1S/C19H21ClN8O4S/c1-19(2)13(14-24-26-27-25-14)28-16(31)12(17(28)33-19)22-15(30)11(9-6-4-3-5-7-9)23-18(32)21-10(29)8-20/h3-7,11-13,17H,8H2,1-2H3,(H,22,30)(H2,21,23,29,32)(H,24,25,26,27)/t11?,12-,13?,17+/m1/s1.

What are the key properties of 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?

2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide has a molecular weight of 492.95 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is sourced from PubChem (CID 22809565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).