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

C38H57N3O7S — CID 173454253

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

(6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine (PubChem CID 173454253) has the molecular formula C38H57N3O7S and a molecular weight of 699.96 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
• PubChem CID: 173454253
• Molecular Formula: C38H57N3O7S
• Molecular Weight: 699.96 g/mol
• Exact Mass: 699.39
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
• SMILES: C1CCC(NC2CCCCC2)CC1.CO[C@@]1(N=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C26H34N2O7S.C12H23N/c1-14(29)35-12-16-13-36-23-26(34-8,22(33)28(23)19(16)21(31)32)27-11-15-9-17(24(2,3)4)20(30)18(10-15)25(5,6)7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-11,23,30H,12-13H2,1-8H3,(H,31,32);11-13H,1-10H2/t23-,26+;/m1./s1
• InChIKey: DLXIZZPCXAPYIB-VHNLPELQSA-N
• XLogP: 6.81
• TPSA: 137.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.96
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine (CID 173454253) is (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

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

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CO[C@@]1(N=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

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

The InChIKey is DLXIZZPCXAPYIB-VHNLPELQSA-N. The full InChI is InChI=1S/C26H34N2O7S.C12H23N/c1-14(29)35-12-16-13-36-23-26(34-8,22(33)28(23)19(16)21(31)32)27-11-15-9-17(24(2,3)4)20(30)18(10-15)25(5,6)7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-11,23,30H,12-13H2,1-8H3,(H,31,32);11-13H,1-10H2/t23-,26+;/m1./s1.

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

(6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine has a molecular weight of 699.96 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 173454253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).