propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H23N7O7S2 — CID 88797848

About propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88797848) has the molecular formula C21H23N7O7S2 and a molecular weight of 549.59 g/mol. Its IUPAC name is propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88797848
• Molecular Formula: C21H23N7O7S2
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.11
• IUPAC Name: propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(=O)OCOC(=O)C1=C(CSc2nnnn2C)CSC2C(NC(=O)Cn3cccc3C=O)C(=O)N12
• InChI: InChI=1S/C21H23N7O7S2/c1-3-15(31)34-11-35-20(33)17-12(10-37-21-23-24-25-26(21)2)9-36-19-16(18(32)28(17)19)22-14(30)7-27-6-4-5-13(27)8-29/h4-6,8,16,19H,3,7,9-11H2,1-2H3,(H,22,30)
• InChIKey: ZQJYKCDHFPKYPY-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 167.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88797848) is propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(=O)OCOC(=O)C1=C(CSc2nnnn2C)CSC2C(NC(=O)Cn3cccc3C=O)C(=O)N12.

What is the InChIKey of propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZQJYKCDHFPKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O7S2/c1-3-15(31)34-11-35-20(33)17-12(10-37-21-23-24-25-26(21)2)9-36-19-16(18(32)28(17)19)22-14(30)7-27-6-4-5-13(27)8-29/h4-6,8,16,19H,3,7,9-11H2,1-2H3,(H,22,30).

What are the key properties of propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 549.59 g/mol, XLogP of -0.28, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propanoyloxymethyl 7-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88797848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).