1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H34N2O9S2 — CID 131728004

About 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131728004) has the molecular formula C27H34N2O9S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 131728004
• Molecular Formula: C27H34N2O9S2
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.17
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=O)OCc1ncsc1/C=C\SC1=C(C(=O)OC(C)OC(=O)OC2CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C
• InChI: InChI=1S/C27H34N2O9S2/c1-14-22-21(15(2)30)25(32)29(22)23(24(14)39-11-10-20-19(28-13-40-20)12-35-16(3)31)26(33)36-17(4)37-27(34)38-18-8-6-5-7-9-18/h10-11,13-15,17-18,21-22,30H,5-9,12H2,1-4H3/b11-10-/t14-,15-,17?,21-,22-/m1/s1
• InChIKey: JAPNFTYFYGOAPA-WIURTQRISA-N
• XLogP: 4.35
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131728004) is 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OCc1ncsc1/C=C\SC1=C(C(=O)OC(C)OC(=O)OC2CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is JAPNFTYFYGOAPA-WIURTQRISA-N. The full InChI is InChI=1S/C27H34N2O9S2/c1-14-22-21(15(2)30)25(32)29(22)23(24(14)39-11-10-20-19(28-13-40-20)12-35-16(3)31)26(33)36-17(4)37-27(34)38-18-8-6-5-7-9-18/h10-11,13-15,17-18,21-22,30H,5-9,12H2,1-4H3/b11-10-/t14-,15-,17?,21-,22-/m1/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131728004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).