(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

C26H26FN3O7 — CID 176546097

About (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 176546097) has the molecular formula C26H26FN3O7 and a molecular weight of 511.51 g/mol. Its IUPAC name is (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
• PubChem CID: 176546097
• Molecular Formula: C26H26FN3O7
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.18
• IUPAC Name: (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
• SMILES: COC(=O)COc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1C1=C=C=C(F)C=C1
• InChI: InChI=1S/C26H26FN3O7/c1-15(2)11-17(12-23(32)33)28-26(35)19-13-20(30(29-19)18-9-7-16(27)8-10-18)25-21(31)5-4-6-22(25)37-14-24(34)36-3/h4-7,9,13,15,17,31H,11-12,14H2,1-3H3,(H,28,35)(H,32,33)/t17-/m0/s1
• InChIKey: JLYMPOZDQAPTII-KRWDZBQOSA-N
• XLogP: 3.44
• TPSA: 139.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

The IUPAC name of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 176546097) is (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

What is the SMILES notation for (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

The canonical SMILES for (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is COC(=O)COc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1C1=C=C=C(F)C=C1.

What is the InChIKey of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

The InChIKey is JLYMPOZDQAPTII-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN3O7/c1-15(2)11-17(12-23(32)33)28-26(35)19-13-20(30(29-19)18-9-7-16(27)8-10-18)25-21(31)5-4-6-22(25)37-14-24(34)36-3/h4-7,9,13,15,17,31H,11-12,14H2,1-3H3,(H,28,35)(H,32,33)/t17-/m0/s1.

What are the key properties of (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 511.51 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 176546097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).