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

C34H33Cl2F3N6O6S — CID 58970827

About ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 58970827) has the molecular formula C34H33Cl2F3N6O6S and a molecular weight of 781.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 58970827
• Molecular Formula: C34H33Cl2F3N6O6S
• Molecular Weight: 781.64 g/mol
• Exact Mass: 780.15
• IUPAC Name: ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-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](N2CCCC2C(F)(F)F)CN1S(=O)(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C34H33Cl2F3N6O6S/c1-2-51-33(48)27(14-20-8-10-22(11-9-20)42-32(47)30-25(35)17-41-18-26(30)36)43-31(46)28-15-23(44-12-4-7-29(44)34(37,38)39)19-45(28)52(49,50)24-6-3-5-21(13-24)16-40/h3,5-6,8-11,13,17-18,23,27-29H,2,4,7,12,14-15,19H2,1H3,(H,42,47)(H,43,46)/t23-,27+,28+,29?/m1/s1
• InChIKey: XVTVUMRSWSVSLJ-XBEVSFSSSA-N
• XLogP: 4.96
• TPSA: 161.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.64
LogP ≤ 5	4.96
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-[2-(trifluoromethyl)pyrrolidin-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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 58970827) is ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-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-[2-(trifluoromethyl)pyrrolidin-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-[2-(trifluoromethyl)pyrrolidin-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](N2CCCC2C(F)(F)F)CN1S(=O)(=O)c1cccc(C#N)c1.

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

The InChIKey is XVTVUMRSWSVSLJ-XBEVSFSSSA-N. The full InChI is InChI=1S/C34H33Cl2F3N6O6S/c1-2-51-33(48)27(14-20-8-10-22(11-9-20)42-32(47)30-25(35)17-41-18-26(30)36)43-31(46)28-15-23(44-12-4-7-29(44)34(37,38)39)19-45(28)52(49,50)24-6-3-5-21(13-24)16-40/h3,5-6,8-11,13,17-18,23,27-29H,2,4,7,12,14-15,19H2,1H3,(H,42,47)(H,43,46)/t23-,27+,28+,29?/m1/s1.

What are the key properties of ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 781.64 g/mol, XLogP of 4.96, 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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 58970827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).