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

C23H24FN3O6 — CID 174230195

IUPAC2-[(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
SMILESCC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@@]2(CF)CC(=O)O)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C23H24FN3O6/c1-13(2)23(21(31)26-17-9-19(30)32-22(17,12-24)11-18(28)29)10-16(27-33-23)20-15-6-4-3-5-14(15)7-8-25-20/h3-8,13,17H,9-12H2,1-2H3,(H,26,31)(H,28,29)/t17-,22+,23+/m0/s1
InChIKeyHRLBFCOLVYUHQR-JJEOQYAHSA-N
MW457.46 g/mol
LogP2.37
Rot. Bonds7

About 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

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 (PubChem CID 174230195) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID174230195
Molecular FormulaC23H24FN3O6
Molecular Weight457.46 g/mol
Exact Mass457.16
IUPAC Name2-[(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
SMILESCC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@@]2(CF)CC(=O)O)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C23H24FN3O6/c1-13(2)23(21(31)26-17-9-19(30)32-22(17,12-24)11-18(28)29)10-16(27-33-23)20-15-6-4-3-5-14(15)7-8-25-20/h3-8,13,17H,9-12H2,1-2H3,(H,26,31)(H,28,29)/t17-,22+,23+/m0/s1
InChIKeyHRLBFCOLVYUHQR-JJEOQYAHSA-N
XLogP2.37
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
[(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] propanoate
CID 155213214
[(2S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] propanoate
CID 174230382
[(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate
CID 166943632
(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
(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,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
[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate
CID 165025020
(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
[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
CID 166943788
[(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate
CID 164985729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@@]2(CF)CC(=O)O)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of 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?
The InChIKey is HRLBFCOLVYUHQR-JJEOQYAHSA-N. The full InChI is InChI=1S/C23H24FN3O6/c1-13(2)23(21(31)26-17-9-19(30)32-22(17,12-24)11-18(28)29)10-16(27-33-23)20-15-6-4-3-5-14(15)7-8-25-20/h3-8,13,17H,9-12H2,1-2H3,(H,26,31)(H,28,29)/t17-,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174230195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).