2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H39N7O10S2 — CID 18604039

About 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18604039) has the molecular formula C31H39N7O10S2 and a molecular weight of 733.83 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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: 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18604039
• Molecular Formula: C31H39N7O10S2
• Molecular Weight: 733.83 g/mol
• Exact Mass: 733.22
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(O)c3ccccc3C(=O)CNC(=O)OC(C)(C)C)[C@@H]2SC1
• InChI: InChI=1S/C31H39N7O10S2/c1-30(2,3)27(44)47-15-46-26(43)21-16(14-50-28-34-35-36-37(28)7)13-49-25-20(24(42)38(21)25)33-23(41)22(40)18-11-9-8-10-17(18)19(39)12-32-29(45)48-31(4,5)6/h8-11,20,22,25,40H,12-15H2,1-7H3,(H,32,45)(H,33,41)/t20?,22?,25-/m0/s1
• InChIKey: VNDCLBLRJMFBBX-YNJPUODISA-N
• XLogP: 1.49
• TPSA: 221.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.83
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18604039) is 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(O)c3ccccc3C(=O)CNC(=O)OC(C)(C)C)[C@@H]2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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 VNDCLBLRJMFBBX-YNJPUODISA-N. The full InChI is InChI=1S/C31H39N7O10S2/c1-30(2,3)27(44)47-15-46-26(43)21-16(14-50-28-34-35-36-37(28)7)13-49-25-20(24(42)38(21)25)33-23(41)22(40)18-11-9-8-10-17(18)19(39)12-32-29(45)48-31(4,5)6/h8-11,20,22,25,40H,12-15H2,1-7H3,(H,32,45)(H,33,41)/t20?,22?,25-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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 733.83 g/mol, XLogP of 1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]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 18604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).