pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H30N2O8S2 — CID 91404556

About pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91404556) has the molecular formula C23H30N2O8S2 and a molecular weight of 526.63 g/mol. Its IUPAC name is pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91404556
• Molecular Formula: C23H30N2O8S2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.14
• IUPAC Name: pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCC(CC)OC(=O)OCOC(=O)C1=C(SC=Cc2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C23H30N2O8S2/c1-5-14(6-2)33-23(30)32-11-31-22(29)19-20(34-8-7-16-15(9-26)24-10-35-16)12(3)18-17(13(4)27)21(28)25(18)19/h7-8,10,12-14,17-18,26-27H,5-6,9,11H2,1-4H3/t12-,13-,17-,18-/m1/s1
• InChIKey: NQIWIGRYZSEUPF-XHSVMWQWSA-N
• XLogP: 3.25
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91404556) is pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC(CC)OC(=O)OCOC(=O)C1=C(SC=Cc2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NQIWIGRYZSEUPF-XHSVMWQWSA-N. The full InChI is InChI=1S/C23H30N2O8S2/c1-5-14(6-2)33-23(30)32-11-31-22(29)19-20(34-8-7-16-15(9-26)24-10-35-16)12(3)18-17(13(4)27)21(28)25(18)19/h7-8,10,12-14,17-18,26-27H,5-6,9,11H2,1-4H3/t12-,13-,17-,18-/m1/s1.

What are the key properties of pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91404556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).