(2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

C35H39ClFN5O5S — CID 175726318

About (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 175726318) has the molecular formula C35H39ClFN5O5S and a molecular weight of 696.25 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 175726318
• Molecular Formula: C35H39ClFN5O5S
• Molecular Weight: 696.25 g/mol
• Exact Mass: 695.23
• IUPAC Name: (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
• SMILES: CC(C)(C)S(=O)(=O)NC(CCC1CC1)(c1ccc(C#N)cc1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C35H39ClFN5O5S/c1-34(2,3)48(46,47)41-35(17-16-22-4-5-22,24-8-6-23(20-38)7-9-24)25-10-15-29(37)30(18-25)40-32(44)31-19-28(43)21-42(31)33(45)39-27-13-11-26(36)12-14-27/h6-15,18,22,28,31,41,43H,4-5,16-17,19,21H2,1-3H3,(H,39,45)(H,40,44)/t28-,31-,35?/m1/s1
• InChIKey: UACRZPSEZZPZPH-UWPDHTHUSA-N
• XLogP: 6.11
• TPSA: 151.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.25
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 175726318) is (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is CC(C)(C)S(=O)(=O)NC(CCC1CC1)(c1ccc(C#N)cc1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c1.

What is the InChIKey of (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?

The InChIKey is UACRZPSEZZPZPH-UWPDHTHUSA-N. The full InChI is InChI=1S/C35H39ClFN5O5S/c1-34(2,3)48(46,47)41-35(17-16-22-4-5-22,24-8-6-23(20-38)7-9-24)25-10-15-29(37)30(18-25)40-32(44)31-19-28(43)21-42(31)33(45)39-27-13-11-26(36)12-14-27/h6-15,18,22,28,31,41,43H,4-5,16-17,19,21H2,1-3H3,(H,39,45)(H,40,44)/t28-,31-,35?/m1/s1.

What are the key properties of (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 696.25 g/mol, XLogP of 6.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 175726318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).