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

C34H35Cl2FN6O6S — CID 58970830

About ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 58970830) has the molecular formula C34H35Cl2FN6O6S and a molecular weight of 745.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 58970830
• Molecular Formula: C34H35Cl2FN6O6S
• Molecular Weight: 745.66 g/mol
• Exact Mass: 744.17
• IUPAC Name: ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-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](N2CCC(F)CC2)CN1S(=O)(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C34H35Cl2FN6O6S/c1-2-49-34(46)29(15-21-6-8-24(9-7-21)40-33(45)31-27(35)18-39-19-28(31)36)41-32(44)30-16-25(42-12-10-23(37)11-13-42)20-43(30)50(47,48)26-5-3-4-22(14-26)17-38/h3-9,14,18-19,23,25,29-30H,2,10-13,15-16,20H2,1H3,(H,40,45)(H,41,44)/t25-,29+,30+/m1/s1
• InChIKey: VMYCZOGYFPKZQX-CPESWEKQSA-N
• XLogP: 4.37
• TPSA: 161.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.66
LogP ≤ 5	4.37
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-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 58970830) is ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-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-(4-fluoropiperidin-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-(4-fluoropiperidin-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](N2CCC(F)CC2)CN1S(=O)(=O)c1cccc(C#N)c1.

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

The InChIKey is VMYCZOGYFPKZQX-CPESWEKQSA-N. The full InChI is InChI=1S/C34H35Cl2FN6O6S/c1-2-49-34(46)29(15-21-6-8-24(9-7-21)40-33(45)31-27(35)18-39-19-28(31)36)41-32(44)30-16-25(42-12-10-23(37)11-13-42)20-43(30)50(47,48)26-5-3-4-22(14-26)17-38/h3-9,14,18-19,23,25,29-30H,2,10-13,15-16,20H2,1H3,(H,40,45)(H,41,44)/t25-,29+,30+/m1/s1.

What are the key properties of ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 745.66 g/mol, XLogP of 4.37, 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-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 58970830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).