(2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C36H32ClF3N4O5S — CID 58718006

About (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58718006) has the molecular formula C36H32ClF3N4O5S and a molecular weight of 725.19 g/mol. Its IUPAC name is (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 58718006
• Molecular Formula: C36H32ClF3N4O5S
• Molecular Weight: 725.19 g/mol
• Exact Mass: 724.17
• IUPAC Name: (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: Cc1nn(C)c(Cl)c1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C36H32ClF3N4O5S/c1-23-32(33(37)43(2)42-23)50(48,49)41-20-21-44(31(35(46)47)22-24-8-10-26(11-9-24)25-6-4-3-5-7-25)34(45)29-14-12-27(13-15-29)28-16-18-30(19-17-28)36(38,39)40/h3-19,31,41H,20-22H2,1-2H3,(H,46,47)/t31-/m0/s1
• InChIKey: SVICAVDMIXAAOQ-HKBQPEDESA-N
• XLogP: 6.85
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.19
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58718006) is (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is Cc1nn(C)c(Cl)c1S(=O)(=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is SVICAVDMIXAAOQ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H32ClF3N4O5S/c1-23-32(33(37)43(2)42-23)50(48,49)41-20-21-44(31(35(46)47)22-24-8-10-26(11-9-24)25-6-4-3-5-7-25)34(45)29-14-12-27(13-15-29)28-16-18-30(19-17-28)36(38,39)40/h3-19,31,41H,20-22H2,1-2H3,(H,46,47)/t31-/m0/s1.

What are the key properties of (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?

(2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 725.19 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58718006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).