1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H32N6O9S2 — CID 139682172

About 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139682172) has the molecular formula C30H32N6O9S2 and a molecular weight of 684.75 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139682172
• Molecular Formula: C30H32N6O9S2
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.17
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(/C=C\c3cccnc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C30H32N6O9S2/c1-16(37)45-35-22(21-15-47-29(31)33-21)25(38)34-23-26(39)36-24(19(14-46-27(23)36)11-10-18-7-6-12-32-13-18)28(40)42-17(2)43-30(41)44-20-8-4-3-5-9-20/h6-7,10-13,15,17,20,23,27H,3-5,8-9,14H2,1-2H3,(H2,31,33)(H,34,38)/b11-10-,35-22?/t17?,23-,27-/m1/s1
• InChIKey: CCMARDNUPDPHIA-KADBVMRKSA-N
• XLogP: 3.13
• TPSA: 201.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139682172) is 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(/C=C\c3cccnc3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CCMARDNUPDPHIA-KADBVMRKSA-N. The full InChI is InChI=1S/C30H32N6O9S2/c1-16(37)45-35-22(21-15-47-29(31)33-21)25(38)34-23-26(39)36-24(19(14-46-27(23)36)11-10-18-7-6-12-32-13-18)28(40)42-17(2)43-30(41)44-20-8-4-3-5-9-20/h6-7,10-13,15,17,20,23,27H,3-5,8-9,14H2,1-2H3,(H2,31,33)(H,34,38)/b11-10-,35-22?/t17?,23-,27-/m1/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 684.75 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139682172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).