[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate

C35H54N2O6S — CID 11006716

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate (PubChem CID 11006716) has the molecular formula C35H54N2O6S and a molecular weight of 630.89 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
• PubChem CID: 11006716
• Molecular Formula: C35H54N2O6S
• Molecular Weight: 630.89 g/mol
• Exact Mass: 630.37
• IUPAC Name: [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
• SMILES: CCOC(=O)N[C@H](C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C35H54N2O6S/c1-5-42-33(39)36-31(25(2)26-15-9-6-10-16-26)32(38)43-30-23-27-21-22-35(30,34(27,3)4)24-44(40,41)37(28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6,9-10,15-16,25,27-31H,5,7-8,11-14,17-24H2,1-4H3,(H,36,39)/t25-,27+,30+,31-,35+/m0/s1
• InChIKey: TXDBHYMUNMOCAM-DIWNZZHFSA-N
• XLogP: 6.94
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.89
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate (CID 11006716) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate is CCOC(=O)N[C@H](C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C)[C@@H](C)c1ccccc1.

What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate?

The InChIKey is TXDBHYMUNMOCAM-DIWNZZHFSA-N. The full InChI is InChI=1S/C35H54N2O6S/c1-5-42-33(39)36-31(25(2)26-15-9-6-10-16-26)32(38)43-30-23-27-21-22-35(30,34(27,3)4)24-44(40,41)37(28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6,9-10,15-16,25,27-31H,5,7-8,11-14,17-24H2,1-4H3,(H,36,39)/t25-,27+,30+,31-,35+/m0/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate has a molecular weight of 630.89 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate is sourced from PubChem (CID 11006716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).