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

C21H24FN3O5 — CID 143865269

IUPAC(3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)[C@@]1(C(=O)N[C@H](CC(=O)O)[C@@H](O)CF)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C21H24FN3O5/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/h3-8,12,15,17,26H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t15-,17+,21-/m1/s1
InChIKeyMLIPKLAKQXSYNJ-LDBYXDLTSA-N
MW417.44 g/mol
LogP2.04
Rot. Bonds8

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

(3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid (PubChem CID 143865269) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
PubChem CID143865269
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name(3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)[C@@]1(C(=O)N[C@H](CC(=O)O)[C@@H](O)CF)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C21H24FN3O5/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/h3-8,12,15,17,26H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t15-,17+,21-/m1/s1
InChIKeyMLIPKLAKQXSYNJ-LDBYXDLTSA-N
XLogP2.04
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3S,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 143865270
(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
(3S)-3-[[(5S)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxohex-5-enoic acid
CID 68830938
(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 58412558
butan-2-yl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716549
pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716563
[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
CID 166943788
2-[(2S,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl]acetic acid
CID 174230195
thiophen-2-ylmethyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716561
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 11633038
prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
CID 165083989
2-[(4-benzyl-5-oxo-2H-furan-3-yl)oxy]-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
CID 142671750

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid (CID 143865269) is (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid is CC(C)[C@@]1(C(=O)N[C@H](CC(=O)O)[C@@H](O)CF)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is MLIPKLAKQXSYNJ-LDBYXDLTSA-N. The full InChI is InChI=1S/C21H24FN3O5/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/h3-8,12,15,17,26H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t15-,17+,21-/m1/s1.
What are the key properties of (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
(3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 417.44 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 143865269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).