(5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H36N2O9S2 — CID 91026071

About (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91026071) has the molecular formula C27H36N2O9S2 and a molecular weight of 596.72 g/mol. Its IUPAC name is (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 91026071
• Molecular Formula: C27H36N2O9S2
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.19
• IUPAC Name: (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3scnc3COCCO)C(C)(CCOC(=O)OC3CCCCC3)[C@@H]12
• InChI: InChI=1S/C27H36N2O9S2/c1-16(31)20-22-27(2,9-11-37-26(35)38-17-6-4-3-5-7-17)23(21(25(33)34)29(22)24(20)32)39-13-8-19-18(28-15-40-19)14-36-12-10-30/h8,13,15-17,20,22,30-31H,3-7,9-12,14H2,1-2H3,(H,33,34)/t16-,20-,22-,27?/m1/s1
• InChIKey: XVHNZSJCNCZAPR-VOXVYUMRSA-N
• XLogP: 3.76
• TPSA: 155.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91026071) is (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3scnc3COCCO)C(C)(CCOC(=O)OC3CCCCC3)[C@@H]12.

What is the InChIKey of (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XVHNZSJCNCZAPR-VOXVYUMRSA-N. The full InChI is InChI=1S/C27H36N2O9S2/c1-16(31)20-22-27(2,9-11-37-26(35)38-17-6-4-3-5-7-17)23(21(25(33)34)29(22)24(20)32)39-13-8-19-18(28-15-40-19)14-36-12-10-30/h8,13,15-17,20,22,30-31H,3-7,9-12,14H2,1-2H3,(H,33,34)/t16-,20-,22-,27?/m1/s1.

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

(5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 596.72 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-4-(2-cyclohexyloxycarbonyloxyethyl)-3-[2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 91026071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).