(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C34H27Cl2N7O6S — CID 46229908

About (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 46229908) has the molecular formula C34H27Cl2N7O6S and a molecular weight of 732.61 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 46229908
• Molecular Formula: C34H27Cl2N7O6S
• Molecular Weight: 732.61 g/mol
• Exact Mass: 731.11
• IUPAC Name: (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncc4ccccc43)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
• InChI: InChI=1S/C34H27Cl2N7O6S/c35-26-17-38-18-27(36)31(26)33(45)40-23-10-8-20(9-11-23)13-28(34(46)47)41-32(44)30-14-24(43-29-7-2-1-5-22(29)16-39-43)19-42(30)50(48,49)25-6-3-4-21(12-25)15-37/h1-12,16-18,24,28,30H,13-14,19H2,(H,40,45)(H,41,44)(H,46,47)/t24-,28+,30+/m1/s1
• InChIKey: HJAWHIKGQTVOTF-HZXVKSMZSA-N
• XLogP: 4.68
• TPSA: 187.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 46229908) is (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is N#Cc1cccc(S(=O)(=O)N2C[C@H](n3ncc4ccccc43)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is HJAWHIKGQTVOTF-HZXVKSMZSA-N. The full InChI is InChI=1S/C34H27Cl2N7O6S/c35-26-17-38-18-27(36)31(26)33(45)40-23-10-8-20(9-11-23)13-28(34(46)47)41-32(44)30-14-24(43-29-7-2-1-5-22(29)16-39-43)19-42(30)50(48,49)25-6-3-4-21(12-25)15-37/h1-12,16-18,24,28,30H,13-14,19H2,(H,40,45)(H,41,44)(H,46,47)/t24-,28+,30+/m1/s1.

What are the key properties of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 732.61 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 46229908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).