1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate

C38H41FN6O8S — CID 86345582

About 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate

1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 86345582) has the molecular formula C38H41FN6O8S and a molecular weight of 760.85 g/mol. Its IUPAC name is 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 86345582
• Molecular Formula: C38H41FN6O8S
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.27
• IUPAC Name: 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)OC(=O)[C@@H](N)C(C)(C)C)c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C38H41FN6O8S/c1-22(24-8-13-27(39)14-9-24)34(46)41-28-15-10-25(11-16-28)26-12-19-32-42-36(43-44(32)21-26)45(30-18-17-29(54(7,49)50)20-31(30)51-6)37(48)53-23(2)52-35(47)33(40)38(3,4)5/h8-23,33H,40H2,1-7H3,(H,41,46)/t22-,23?,33-/m1/s1
• InChIKey: CFIFTHLCIGTTSX-CYSLBMPKSA-N
• XLogP: 6.23
• TPSA: 184.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.85
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate?

The IUPAC name of 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate (CID 86345582) is 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate.

What is the SMILES notation for 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate?

The canonical SMILES for 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)OC(=O)[C@@H](N)C(C)(C)C)c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate?

The InChIKey is CFIFTHLCIGTTSX-CYSLBMPKSA-N. The full InChI is InChI=1S/C38H41FN6O8S/c1-22(24-8-13-27(39)14-9-24)34(46)41-28-15-10-25(11-16-28)26-12-19-32-42-36(43-44(32)21-26)45(30-18-17-29(54(7,49)50)20-31(30)51-6)37(48)53-23(2)52-35(47)33(40)38(3,4)5/h8-23,33H,40H2,1-7H3,(H,41,46)/t22-,23?,33-/m1/s1.

What are the key properties of 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate?

1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 760.85 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 86345582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).