3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C22H28FN3O5 — CID 87591197

IUPAC3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@@]1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc(C3CCCC3)ccn2)=NO1
InChIInChI=1S/C22H28FN3O5/c1-13(2)22(21(30)25-17(10-20(28)29)19(27)12-23)11-18(26-31-22)16-9-15(7-8-24-16)14-5-3-4-6-14/h7-9,13-14,17H,3-6,10-12H2,1-2H3,(H,25,30)(H,28,29)/t17?,22-/m1/s1
InChIKeyQZNGJYWNKDZMCE-IVAFLUGOSA-N
MW433.48 g/mol
LogP2.76
Rot. Bonds9

About 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 87591197) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID87591197
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@@]1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc(C3CCCC3)ccn2)=NO1
InChIInChI=1S/C22H28FN3O5/c1-13(2)22(21(30)25-17(10-20(28)29)19(27)12-23)11-18(26-31-22)16-9-15(7-8-24-16)14-5-3-4-6-14/h7-9,13-14,17H,3-6,10-12H2,1-2H3,(H,25,30)(H,28,29)/t17?,22-/m1/s1
InChIKeyQZNGJYWNKDZMCE-IVAFLUGOSA-N
XLogP2.76
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 87591197) is 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@@]1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc(C3CCCC3)ccn2)=NO1.
What is the InChIKey of 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is QZNGJYWNKDZMCE-IVAFLUGOSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-13(2)22(21(30)25-17(10-20(28)29)19(27)12-23)11-18(26-31-22)16-9-15(7-8-24-16)14-5-3-4-6-14/h7-9,13-14,17H,3-6,10-12H2,1-2H3,(H,25,30)(H,28,29)/t17?,22-/m1/s1.
What are the key properties of 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 433.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-3-(4-cyclopentyl-2-pyridinyl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 87591197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).