[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate

C32H47ClN2O6S — CID 177492510

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@@H](NC=O)[C@H](O)c1ccccc1Cl)C2
InChIInChI=1S/C32H47ClN2O6S/c1-31(2)22-17-18-32(31,20-42(39,40)35(23-11-5-3-6-12-23)24-13-7-4-8-14-24)27(19-22)41-30(38)28(34-21-36)29(37)25-15-9-10-16-26(25)33/h9-10,15-16,21-24,27-29,37H,3-8,11-14,17-20H2,1-2H3,(H,34,36)/t22-,27-,28+,29-,32-/m1/s1
InChIKeyBFADIYZIDZRQBS-GBRBOCEGSA-N
MW623.26 g/mol
LogP5.52
Rot. Bonds11

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate (PubChem CID 177492510) has the molecular formula C32H47ClN2O6S and a molecular weight of 623.26 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
PubChem CID177492510
Molecular FormulaC32H47ClN2O6S
Molecular Weight623.26 g/mol
Exact Mass622.28
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@@H](NC=O)[C@H](O)c1ccccc1Cl)C2
InChIInChI=1S/C32H47ClN2O6S/c1-31(2)22-17-18-32(31,20-42(39,40)35(23-11-5-3-6-12-23)24-13-7-4-8-14-24)27(19-22)41-30(38)28(34-21-36)29(37)25-15-9-10-16-26(25)33/h9-10,15-16,21-24,27-29,37H,3-8,11-14,17-20H2,1-2H3,(H,34,36)/t22-,27-,28+,29-,32-/m1/s1
InChIKeyBFADIYZIDZRQBS-GBRBOCEGSA-N
XLogP5.52
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.26
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate (CID 177492510) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@@H](NC=O)[C@H](O)c1ccccc1Cl)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate?
The InChIKey is BFADIYZIDZRQBS-GBRBOCEGSA-N. The full InChI is InChI=1S/C32H47ClN2O6S/c1-31(2)22-17-18-32(31,20-42(39,40)35(23-11-5-3-6-12-23)24-13-7-4-8-14-24)27(19-22)41-30(38)28(34-21-36)29(37)25-15-9-10-16-26(25)33/h9-10,15-16,21-24,27-29,37H,3-8,11-14,17-20H2,1-2H3,(H,34,36)/t22-,27-,28+,29-,32-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate has a molecular weight of 623.26 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 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,3R)-3-(2-chlorophenyl)-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 177492510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).