2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H30N4O8S — CID 88724655

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88724655) has the molecular formula C24H30N4O8S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88724655
• Molecular Formula: C24H30N4O8S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H](c3ccccc3)N(C=O)NC=O)[C@H]2SC1(C)C
• InChI: InChI=1S/C24H30N4O8S/c1-23(2,3)22(34)36-13-35-21(33)17-24(4,5)37-20-15(19(32)28(17)20)26-18(31)16(27(12-30)25-11-29)14-9-7-6-8-10-14/h6-12,15-17,20H,13H2,1-5H3,(H,25,29)(H,26,31)/t15-,16+,17-,20+/m0/s1
• InChIKey: BGEOKIFTDVAQAQ-PFRQMTDMSA-N
• XLogP: 0.48
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88724655) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H](c3ccccc3)N(C=O)NC=O)[C@H]2SC1(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BGEOKIFTDVAQAQ-PFRQMTDMSA-N. The full InChI is InChI=1S/C24H30N4O8S/c1-23(2,3)22(34)36-13-35-21(33)17-24(4,5)37-20-15(19(32)28(17)20)26-18(31)16(27(12-30)25-11-29)14-9-7-6-8-10-14/h6-12,15-17,20H,13H2,1-5H3,(H,25,29)(H,26,31)/t15-,16+,17-,20+/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 0.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88724655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).