(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

C29H24BrF3N4O6S — CID 59901424

About (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 59901424) has the molecular formula C29H24BrF3N4O6S and a molecular weight of 693.50 g/mol. Its IUPAC name is (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
• PubChem CID: 59901424
• Molecular Formula: C29H24BrF3N4O6S
• Molecular Weight: 693.50 g/mol
• Exact Mass: 692.06
• IUPAC Name: (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
• SMILES: O=C(NCc1ccccn1)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)C(=O)O)cc2)c1
• InChI: InChI=1S/C29H24BrF3N4O6S/c30-21-11-12-26(25(16-21)43-29(31,32)33)44(41,42)37-24(27(38)39)14-18-7-9-19(10-8-18)20-4-3-6-22(15-20)36-28(40)35-17-23-5-1-2-13-34-23/h1-13,15-16,24,37H,14,17H2,(H,38,39)(H2,35,36,40)/t24-/m0/s1
• InChIKey: XUOSYGVMQSLEDI-DEOSSOPVSA-N
• XLogP: 5.71
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 59901424) is (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is O=C(NCc1ccccn1)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)C(=O)O)cc2)c1.

What is the InChIKey of (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?

The InChIKey is XUOSYGVMQSLEDI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24BrF3N4O6S/c30-21-11-12-26(25(16-21)43-29(31,32)33)44(41,42)37-24(27(38)39)14-18-7-9-19(10-8-18)20-4-3-6-22(15-20)36-28(40)35-17-23-5-1-2-13-34-23/h1-13,15-16,24,37H,14,17H2,(H,38,39)(H2,35,36,40)/t24-/m0/s1.

What are the key properties of (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?

(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 693.50 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59901424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).