[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate

C36H41ClFN5O6S2 — CID 170692413

About [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate

[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 170692413) has the molecular formula C36H41ClFN5O6S2 and a molecular weight of 758.34 g/mol. Its IUPAC name is [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
• PubChem CID: 170692413
• Molecular Formula: C36H41ClFN5O6S2
• Molecular Weight: 758.34 g/mol
• Exact Mass: 757.22
• IUPAC Name: [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
• SMILES: CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)C2C[C@@H](OS(C)(=O)=O)CN2C(=O)Nc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C36H41ClFN5O6S2/c1-35(2,3)50(46)42-36(17-16-23-8-9-23,25-7-5-6-24(18-25)21-39)26-10-15-30(38)31(19-26)41-33(44)32-20-29(49-51(4,47)48)22-43(32)34(45)40-28-13-11-27(37)12-14-28/h5-7,10-15,18-19,23,29,32,42H,8-9,16-17,20,22H2,1-4H3,(H,40,45)(H,41,44)/t29-,32?,36?,50-/m1/s1
• InChIKey: GIBQIDZIRSEEQU-BHJDWZBOSA-N
• XLogP: 6.43
• TPSA: 157.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.34
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate?

The IUPAC name of [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate (CID 170692413) is [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate.

What is the SMILES notation for [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate?

The canonical SMILES for [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate is CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)C2C[C@@H](OS(C)(=O)=O)CN2C(=O)Nc2ccc(Cl)cc2)c1.

What is the InChIKey of [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate?

The InChIKey is GIBQIDZIRSEEQU-BHJDWZBOSA-N. The full InChI is InChI=1S/C36H41ClFN5O6S2/c1-35(2,3)50(46)42-36(17-16-23-8-9-23,25-7-5-6-24(18-25)21-39)26-10-15-30(38)31(19-26)41-33(44)32-20-29(49-51(4,47)48)22-43(32)34(45)40-28-13-11-27(37)12-14-28/h5-7,10-15,18-19,23,29,32,42H,8-9,16-17,20,22H2,1-4H3,(H,40,45)(H,41,44)/t29-,32?,36?,50-/m1/s1.

What are the key properties of [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate?

[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 758.34 g/mol, XLogP of 6.43, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 170692413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).