[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate

C39H56N2O5S — CID 11104314

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
SMILESCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C39H56N2O5S/c1-38(2)31-23-24-39(38,28-47(43,44)41(32-15-9-5-10-16-32)33-17-11-6-12-18-33)36(26-31)46-37(42)35(25-29-13-7-4-8-14-29)40-27-30-19-21-34(45-3)22-20-30/h4,7-8,13-14,19-22,31-33,35-36,40H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,36-,39-/m0/s1
InChIKeyRLMDRCJHAMKBEU-SPOLOEFLSA-N
MW664.95 g/mol
LogP7.43
Rot. Bonds13

About [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate (PubChem CID 11104314) has the molecular formula C39H56N2O5S and a molecular weight of 664.95 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
PubChem CID11104314
Molecular FormulaC39H56N2O5S
Molecular Weight664.95 g/mol
Exact Mass664.39
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
SMILESCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C39H56N2O5S/c1-38(2)31-23-24-39(38,28-47(43,44)41(32-15-9-5-10-16-32)33-17-11-6-12-18-33)36(26-31)46-37(42)35(25-29-13-7-4-8-14-29)40-27-30-19-21-34(45-3)22-20-30/h4,7-8,13-14,19-22,31-33,35-36,40H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,36-,39-/m0/s1
InChIKeyRLMDRCJHAMKBEU-SPOLOEFLSA-N
XLogP7.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.95
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate (CID 11104314) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate is COc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
The InChIKey is RLMDRCJHAMKBEU-SPOLOEFLSA-N. The full InChI is InChI=1S/C39H56N2O5S/c1-38(2)31-23-24-39(38,28-47(43,44)41(32-15-9-5-10-16-32)33-17-11-6-12-18-33)36(26-31)46-37(42)35(25-29-13-7-4-8-14-29)40-27-30-19-21-34(45-3)22-20-30/h4,7-8,13-14,19-22,31-33,35-36,40H,5-6,9-12,15-18,23-28H2,1-3H3/t31-,35-,36-,39-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate has a molecular weight of 664.95 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 11104314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).