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

C34H35Cl2N5O8S2 — CID 11965261

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

ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 11965261) has the molecular formula C34H35Cl2N5O8S2 and a molecular weight of 776.72 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 11965261
• Molecular Formula: C34H35Cl2N5O8S2
• Molecular Weight: 776.72 g/mol
• Exact Mass: 775.13
• IUPAC Name: ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-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](S(=O)(=O)C2CCCC2)CN1S(=O)(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C34H35Cl2N5O8S2/c1-2-49-34(44)29(15-21-10-12-23(13-11-21)39-33(43)31-27(35)18-38-19-28(31)36)40-32(42)30-16-26(50(45,46)24-7-3-4-8-24)20-41(30)51(47,48)25-9-5-6-22(14-25)17-37/h5-6,9-14,18-19,24,26,29-30H,2-4,7-8,15-16,20H2,1H3,(H,39,43)(H,40,42)/t26-,29-,30-/m0/s1
• InChIKey: VRVJSYNTXFTOID-NSGJQZOKSA-N
• XLogP: 4.29
• TPSA: 192.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 11965261) is ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-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](S(=O)(=O)C2CCCC2)CN1S(=O)(=O)c1cccc(C#N)c1.

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

The InChIKey is VRVJSYNTXFTOID-NSGJQZOKSA-N. The full InChI is InChI=1S/C34H35Cl2N5O8S2/c1-2-49-34(44)29(15-21-10-12-23(13-11-21)39-33(43)31-27(35)18-38-19-28(31)36)40-32(42)30-16-26(50(45,46)24-7-3-4-8-24)20-41(30)51(47,48)25-9-5-6-22(14-25)17-37/h5-6,9-14,18-19,24,26,29-30H,2-4,7-8,15-16,20H2,1H3,(H,39,43)(H,40,42)/t26-,29-,30-/m0/s1.

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

ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 776.72 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 11965261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).