[(1R)-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,3S)-2-amino-3-methylpentanoate

C38H41FN6O8S — CID 86345622

About [(1R)-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,3S)-2-amino-3-methylpentanoate

[(1R)-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,3S)-2-amino-3-methylpentanoate (PubChem CID 86345622) has the molecular formula C38H41FN6O8S and a molecular weight of 760.85 g/mol. Its IUPAC name is [(1R)-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,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [(1R)-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,3S)-2-amino-3-methylpentanoate
• PubChem CID: 86345622
• Molecular Formula: C38H41FN6O8S
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.27
• IUPAC Name: [(1R)-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,3S)-2-amino-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](N)C(=O)O[C@@H](C)OC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C38H41FN6O8S/c1-7-22(2)34(40)36(47)52-24(4)53-38(48)45(31-18-17-30(54(6,49)50)20-32(31)51-5)37-42-33-19-12-27(21-44(33)43-37)26-10-15-29(16-11-26)41-35(46)23(3)25-8-13-28(39)14-9-25/h8-24,34H,7,40H2,1-6H3,(H,41,46)/t22-,23+,24+,34-/m0/s1
• InChIKey: YFSKWGNNXKGBSN-SJTWBIKISA-N
• XLogP: 6.23
• TPSA: 184.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• 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 [(1R)-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,3S)-2-amino-3-methylpentanoate?

The IUPAC name of [(1R)-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,3S)-2-amino-3-methylpentanoate (CID 86345622) is [(1R)-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,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [(1R)-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,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [(1R)-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,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)O[C@@H](C)OC(=O)N(c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC.

What is the InChIKey of [(1R)-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,3S)-2-amino-3-methylpentanoate?

The InChIKey is YFSKWGNNXKGBSN-SJTWBIKISA-N. The full InChI is InChI=1S/C38H41FN6O8S/c1-7-22(2)34(40)36(47)52-24(4)53-38(48)45(31-18-17-30(54(6,49)50)20-32(31)51-5)37-42-33-19-12-27(21-44(33)43-37)26-10-15-29(16-11-26)41-35(46)23(3)25-8-13-28(39)14-9-25/h8-24,34H,7,40H2,1-6H3,(H,41,46)/t22-,23+,24+,34-/m0/s1.

What are the key properties of [(1R)-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,3S)-2-amino-3-methylpentanoate?

[(1R)-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,3S)-2-amino-3-methylpentanoate has a molecular weight of 760.85 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-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,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 86345622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).