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

C21H22FN3O5 — CID 59826837

IUPAC(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@@]1(C(=O)N[C@H](CC(=O)O)C(=O)CF)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C21H22FN3O5/c1-12(2)21(20(29)24-15(9-18(27)28)17(26)11-22)10-16(25-30-21)19-14-6-4-3-5-13(14)7-8-23-19/h3-8,12,15H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t15-,21-/m1/s1
InChIKeyBNTRIYVDLBVHNA-QVKFZJNVSA-N
MW415.42 g/mol
LogP2.25
Rot. Bonds8

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

(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 59826837) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
PubChem CID59826837
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@@]1(C(=O)N[C@H](CC(=O)O)C(=O)CF)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C21H22FN3O5/c1-12(2)21(20(29)24-15(9-18(27)28)17(26)11-22)10-16(25-30-21)19-14-6-4-3-5-13(14)7-8-23-19/h3-8,12,15H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t15-,21-/m1/s1
InChIKeyBNTRIYVDLBVHNA-QVKFZJNVSA-N
XLogP2.25
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid (CID 59826837) is (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid is CC(C)[C@@]1(C(=O)N[C@H](CC(=O)O)C(=O)CF)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is BNTRIYVDLBVHNA-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-12(2)21(20(29)24-15(9-18(27)28)17(26)11-22)10-16(25-30-21)19-14-6-4-3-5-13(14)7-8-23-19/h3-8,12,15H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t15-,21-/m1/s1.
What are the key properties of (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid?
(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 415.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59826837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).