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

C24H21N7O4S — CID 54508899

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

N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide (PubChem CID 54508899) has the molecular formula C24H21N7O4S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide
• PubChem CID: 54508899
• Molecular Formula: C24H21N7O4S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide
• SMILES: CC1(C)S[C@H]2C(NC(=O)C(c3ccccc3)N3C(=O)c4ccccc4C3=O)C(=O)N2C1c1nn[nH]n1
• InChI: InChI=1S/C24H21N7O4S/c1-24(2)17(18-26-28-29-27-18)31-22(35)15(23(31)36-24)25-19(32)16(12-8-4-3-5-9-12)30-20(33)13-10-6-7-11-14(13)21(30)34/h3-11,15-17,23H,1-2H3,(H,25,32)(H,26,27,28,29)/t15?,16?,17?,23-/m0/s1
• InChIKey: YHRSBPAJPBRTCZ-WHZSGRLBSA-N
• XLogP: 1.46
• TPSA: 141.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide (CID 54508899) is N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide.

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

The canonical SMILES for N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide is CC1(C)S[C@H]2C(NC(=O)C(c3ccccc3)N3C(=O)c4ccccc4C3=O)C(=O)N2C1c1nn[nH]n1.

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

The InChIKey is YHRSBPAJPBRTCZ-WHZSGRLBSA-N. The full InChI is InChI=1S/C24H21N7O4S/c1-24(2)17(18-26-28-29-27-18)31-22(35)15(23(31)36-24)25-19(32)16(12-8-4-3-5-9-12)30-20(33)13-10-6-7-11-14(13)21(30)34/h3-11,15-17,23H,1-2H3,(H,25,32)(H,26,27,28,29)/t15?,16?,17?,23-/m0/s1.

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

N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide has a molecular weight of 503.54 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 54508899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).