(6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine

C37H55N3O6S — CID 173454156

About (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine

(6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine (PubChem CID 173454156) has the molecular formula C37H55N3O6S and a molecular weight of 669.93 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
• PubChem CID: 173454156
• Molecular Formula: C37H55N3O6S
• Molecular Weight: 669.93 g/mol
• Exact Mass: 669.38
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
• SMILES: C1CCC(NC2CCCCC2)CC1.CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[C@H]2SC1
• InChI: InChI=1S/C25H32N2O6S.C12H23N/c1-13(28)33-11-15-12-34-22-18(21(30)27(22)19(15)23(31)32)26-10-14-8-16(24(2,3)4)20(29)17(9-14)25(5,6)7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-10,18,22,29H,11-12H2,1-7H3,(H,31,32);11-13H,1-10H2/b26-10+;/t18-,22-;/m1./s1
• InChIKey: YDCVZYSBYWUTLA-ZDNWXLNOSA-N
• XLogP: 6.83
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.93
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine (CID 173454156) is (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

The InChIKey is YDCVZYSBYWUTLA-ZDNWXLNOSA-N. The full InChI is InChI=1S/C25H32N2O6S.C12H23N/c1-13(28)33-11-15-12-34-22-18(21(30)27(22)19(15)23(31)32)26-10-14-8-16(24(2,3)4)20(29)17(9-14)25(5,6)7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-10,18,22,29H,11-12H2,1-7H3,(H,31,32);11-13H,1-10H2/b26-10+;/t18-,22-;/m1./s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

(6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine has a molecular weight of 669.93 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 173454156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).