2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H36N10O9S2 — CID 70511559

About 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70511559) has the molecular formula C32H36N10O9S2 and a molecular weight of 768.83 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70511559
• Molecular Formula: C32H36N10O9S2
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.21
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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(c3ccc(O)cc3)N(C(N)=O)c3cnc(C4CC4)[nH]c3=O)[C@@H]2SC1
• InChI: InChI=1S/C32H36N10O9S2/c1-32(2,3)29(48)51-14-50-28(47)22-17(13-53-31-37-38-39-40(31)4)12-52-27-20(26(46)42(22)27)35-25(45)21(15-7-9-18(43)10-8-15)41(30(33)49)19-11-34-23(16-5-6-16)36-24(19)44/h7-11,16,20-21,27,43H,5-6,12-14H2,1-4H3,(H2,33,49)(H,35,45)(H,34,36,44)/t20?,21?,27-/m0/s1
• InChIKey: LYXYYEXJEGTCKQ-HTLZXYJSSA-N
• XLogP: 1.04
• TPSA: 257.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70511559) is 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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(c3ccc(O)cc3)N(C(N)=O)c3cnc(C4CC4)[nH]c3=O)[C@@H]2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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 LYXYYEXJEGTCKQ-HTLZXYJSSA-N. The full InChI is InChI=1S/C32H36N10O9S2/c1-32(2,3)29(48)51-14-50-28(47)22-17(13-53-31-37-38-39-40(31)4)12-52-27-20(26(46)42(22)27)35-25(45)21(15-7-9-18(43)10-8-15)41(30(33)49)19-11-34-23(16-5-6-16)36-24(19)44/h7-11,16,20-21,27,43H,5-6,12-14H2,1-4H3,(H2,33,49)(H,35,45)(H,34,36,44)/t20?,21?,27-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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 768.83 g/mol, XLogP of 1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)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 70511559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).