[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate

C40H55ClN2O6S — CID 134871787

About [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate

[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate (PubChem CID 134871787) has the molecular formula C40H55ClN2O6S and a molecular weight of 727.41 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate
• PubChem CID: 134871787
• Molecular Formula: C40H55ClN2O6S
• Molecular Weight: 727.41 g/mol
• Exact Mass: 726.35
• IUPAC Name: [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate
• SMILES: COc1ccc(CN(C(=O)CCl)[C@@H](Cc2ccccc2)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
• InChI: InChI=1S/C40H55ClN2O6S/c1-39(2)31-23-24-40(39,50(46,47)43(32-15-9-5-10-16-32)33-17-11-6-12-18-33)36(26-31)49-38(45)35(25-29-13-7-4-8-14-29)42(37(44)27-41)28-30-19-21-34(48-3)22-20-30/h4,7-8,13-14,19-22,31-33,35-36H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,36-,40-/m0/s1
• InChIKey: QVSMPRFEXYCCRY-IAKKGAPTSA-N
• XLogP: 7.66
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.41
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate?

The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate (CID 134871787) is [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate is COc1ccc(CN(C(=O)CCl)[C@@H](Cc2ccccc2)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.

What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate?

The InChIKey is QVSMPRFEXYCCRY-IAKKGAPTSA-N. The full InChI is InChI=1S/C40H55ClN2O6S/c1-39(2)31-23-24-40(39,50(46,47)43(32-15-9-5-10-16-32)33-17-11-6-12-18-33)36(26-31)49-38(45)35(25-29-13-7-4-8-14-29)42(37(44)27-41)28-30-19-21-34(48-3)22-20-30/h4,7-8,13-14,19-22,31-33,35-36H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,36-,40-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate?

[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate has a molecular weight of 727.41 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 134871787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).