1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C44H50FN5O10S — CID 160529822

About 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 160529822) has the molecular formula C44H50FN5O10S and a molecular weight of 859.97 g/mol. Its IUPAC name is 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 160529822
• Molecular Formula: C44H50FN5O10S
• Molecular Weight: 859.97 g/mol
• Exact Mass: 859.33
• IUPAC Name: 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)OC(=O)N(c1nc2ccc(-c3ccc(CC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C44H50FN5O10S/c1-10-26(2)39(47-42(53)60-44(5,6)7)40(52)58-28(4)59-43(54)50(35-21-20-34(61(9,55)56)24-37(35)57-8)41-46-38-22-17-32(25-49(38)48-41)31-13-11-29(12-14-31)23-36(51)27(3)30-15-18-33(45)19-16-30/h11-22,24-28,39H,10,23H2,1-9H3,(H,47,53)/t26-,27+,28?,39-/m0/s1
• InChIKey: QVJWJTHIHBETRX-DXATUFCMSA-N
• XLogP: 7.97
• TPSA: 184.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.97
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 160529822) is 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)OC(=O)N(c1nc2ccc(-c3ccc(CC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OC.

What is the InChIKey of 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is QVJWJTHIHBETRX-DXATUFCMSA-N. The full InChI is InChI=1S/C44H50FN5O10S/c1-10-26(2)39(47-42(53)60-44(5,6)7)40(52)58-28(4)59-43(54)50(35-21-20-34(61(9,55)56)24-37(35)57-8)41-46-38-22-17-32(25-49(38)48-41)31-13-11-29(12-14-31)23-36(51)27(3)30-15-18-33(45)19-16-30/h11-22,24-28,39H,10,23H2,1-9H3,(H,47,53)/t26-,27+,28?,39-/m0/s1.

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

1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 859.97 g/mol, XLogP of 7.97, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[(3R)-3-(4-fluorophenyl)-2-oxobutyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 160529822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).