2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride

C23H32ClN5O9S2 — CID 6448761

About 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride

2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride (PubChem CID 6448761) has the molecular formula C23H32ClN5O9S2 and a molecular weight of 622.12 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride
• PubChem CID: 6448761
• Molecular Formula: C23H32ClN5O9S2
• Molecular Weight: 622.12 g/mol
• Exact Mass: 621.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride
• SMILES: CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl.O
• InChI: InChI=1S/C23H29N5O8S2.ClH.H2O/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4;;/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29);1H;1H2/b12-6+;;/t14-,18-;;/m1../s1
• InChIKey: LUXIJPQYUCFVAL-KRBKXCMGSA-N
• XLogP: 0.96
• TPSA: 224.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.12
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride (CID 6448761) is 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride is CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl.O.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride?

The InChIKey is LUXIJPQYUCFVAL-KRBKXCMGSA-N. The full InChI is InChI=1S/C23H29N5O8S2.ClH.H2O/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4;;/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29);1H;1H2/b12-6+;;/t14-,18-;;/m1../s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride?

2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride has a molecular weight of 622.12 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 6448761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).