(3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

C27H30FN3O7 — CID 118568500

About (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid

(3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 118568500) has the molecular formula C27H30FN3O7 and a molecular weight of 527.55 g/mol. Its IUPAC name is (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
• PubChem CID: 118568500
• Molecular Formula: C27H30FN3O7
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
• SMILES: COC(=O)COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1cccc(F)c1
• InChI: InChI=1S/C27H30FN3O7/c1-16(2)11-18(13-24(32)33)29-27(35)20-14-21(31(30-20)19-8-5-7-17(28)12-19)26-22(36-3)9-6-10-23(26)38-15-25(34)37-4/h5-10,12,14,16,18H,11,13,15H2,1-4H3,(H,29,35)(H,32,33)/t18-/m0/s1
• InChIKey: UWQXEZTVXXVVNM-SFHVURJKSA-N
• XLogP: 3.86
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

The IUPAC name of (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 118568500) is (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

What is the SMILES notation for (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

The canonical SMILES for (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is COC(=O)COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1-c1cccc(F)c1.

What is the InChIKey of (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

The InChIKey is UWQXEZTVXXVVNM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30FN3O7/c1-16(2)11-18(13-24(32)33)29-27(35)20-14-21(31(30-20)19-8-5-7-17(28)12-19)26-22(36-3)9-6-10-23(26)38-15-25(34)37-4/h5-10,12,14,16,18H,11,13,15H2,1-4H3,(H,29,35)(H,32,33)/t18-/m0/s1.

What are the key properties of (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?

(3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 527.55 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(3-fluorophenyl)-5-[2-methoxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 118568500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).