N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H41N3O6S — CID 70523145

About N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70523145) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70523145
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C1CCC(NC2CCCCC2)CC1.COCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C17H18N2O6S.C12H23N/c1-24-7-10-9-26-16-13(15(21)19(16)14(10)17(22)23)18-12(20)8-25-11-5-3-2-4-6-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,13,16H,7-9H2,1H3,(H,18,20)(H,22,23);11-13H,1-10H2/t13?,16-;/m1./s1
• InChIKey: NTPPVROSOSJLJA-SJECBDQJSA-N
• XLogP: 3.69
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70523145) is N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C1CCC(NC2CCCCC2)CC1.COCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1.

What is the InChIKey of N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NTPPVROSOSJLJA-SJECBDQJSA-N. The full InChI is InChI=1S/C17H18N2O6S.C12H23N/c1-24-7-10-9-26-16-13(15(21)19(16)14(10)17(22)23)18-12(20)8-25-11-5-3-2-4-6-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,13,16H,7-9H2,1H3,(H,18,20)(H,22,23);11-13H,1-10H2/t13?,16-;/m1./s1.

What are the key properties of N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 559.73 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70523145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).