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

C39H44FN5O8S — CID 159131445

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

1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 159131445) has the molecular formula C39H44FN5O8S and a molecular weight of 761.87 g/mol. Its IUPAC name is 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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: 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 159131445
• Molecular Formula: C39H44FN5O8S
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.29
• IUPAC Name: 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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)OC(C)OC(=O)N(c1nc2n(n1)CC(c1ccc(CC(=O)[C@H](C)c3ccc(F)cc3)cc1)C=C2)c1ccc(S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C39H44FN5O8S/c1-7-23(2)36(41)37(47)52-25(4)53-39(48)45(32-18-17-31(54(6,49)50)21-34(32)51-5)38-42-35-19-14-29(22-44(35)43-38)28-10-8-26(9-11-28)20-33(46)24(3)27-12-15-30(40)16-13-27/h8-19,21,23-25,29,36H,7,20,22,41H2,1-6H3/t23-,24+,25?,29?,36-/m0/s1
• InChIKey: KGYGHJLRIAYVBJ-LLZOVMAASA-N
• XLogP: 6.09
• TPSA: 173.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-2-amino-3-methylpentanoate (CID 159131445) is 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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)OC(C)OC(=O)N(c1nc2n(n1)CC(c1ccc(CC(=O)[C@H](C)c3ccc(F)cc3)cc1)C=C2)c1ccc(S(C)(=O)=O)cc1OC.

What is the InChIKey of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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 KGYGHJLRIAYVBJ-LLZOVMAASA-N. The full InChI is InChI=1S/C39H44FN5O8S/c1-7-23(2)36(41)37(47)52-25(4)53-39(48)45(32-18-17-31(54(6,49)50)21-34(32)51-5)38-42-35-19-14-29(22-44(35)43-38)28-10-8-26(9-11-28)20-33(46)24(3)27-12-15-30(40)16-13-27/h8-19,21,23-25,29,36H,7,20,22,41H2,1-6H3/t23-,24+,25?,29?,36-/m0/s1.

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

1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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 761.87 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-5,6-dihydro-[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 159131445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).