ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C32H30Cl2F2N6O6S — CID 58970842

About ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 58970842) has the molecular formula C32H30Cl2F2N6O6S and a molecular weight of 735.60 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 58970842
• Molecular Formula: C32H30Cl2F2N6O6S
• Molecular Weight: 735.60 g/mol
• Exact Mass: 734.13
• IUPAC Name: ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](N2CC(F)(F)C2)CN1S(=O)(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C32H30Cl2F2N6O6S/c1-2-48-31(45)26(11-19-6-8-21(9-7-19)39-30(44)28-24(33)14-38-15-25(28)34)40-29(43)27-12-22(41-17-32(35,36)18-41)16-42(27)49(46,47)23-5-3-4-20(10-23)13-37/h3-10,14-15,22,26-27H,2,11-12,16-18H2,1H3,(H,39,44)(H,40,43)/t22-,26+,27+/m1/s1
• InChIKey: LVUFBFPPYCZKBD-ICTDUYRTSA-N
• XLogP: 3.89
• TPSA: 161.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 58970842) is ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](N2CC(F)(F)C2)CN1S(=O)(=O)c1cccc(C#N)c1.

What is the InChIKey of ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is LVUFBFPPYCZKBD-ICTDUYRTSA-N. The full InChI is InChI=1S/C32H30Cl2F2N6O6S/c1-2-48-31(45)26(11-19-6-8-21(9-7-19)39-30(44)28-24(33)14-38-15-25(28)34)40-29(43)27-12-22(41-17-32(35,36)18-41)16-42(27)49(46,47)23-5-3-4-20(10-23)13-37/h3-10,14-15,22,26-27H,2,11-12,16-18H2,1H3,(H,39,44)(H,40,43)/t22-,26+,27+/m1/s1.

What are the key properties of ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 735.60 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 58970842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).