[(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

C24H26FN3O6 — CID 155213214

IUPAC[(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
SMILESCCC(=O)O[C@]1(CF)OC(=O)C[C@@H]1NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C24H26FN3O6/c1-4-19(29)32-24(13-25)18(11-20(30)33-24)27-22(31)23(14(2)3)12-17(28-34-23)21-16-8-6-5-7-15(16)9-10-26-21/h5-10,14,18H,4,11-13H2,1-3H3,(H,27,31)/t18-,23+,24+/m0/s1
InChIKeyRPTQDWOBXSGCDD-NTUVXCKYSA-N
MW471.49 g/mol
LogP2.80
Rot. Bonds7

About [(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

[(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 (PubChem CID 155213214) has the molecular formula C24H26FN3O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155213214
Molecular FormulaC24H26FN3O6
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name[(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
SMILESCCC(=O)O[C@]1(CF)OC(=O)C[C@@H]1NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C24H26FN3O6/c1-4-19(29)32-24(13-25)18(11-20(30)33-24)27-22(31)23(14(2)3)12-17(28-34-23)21-16-8-6-5-7-15(16)9-10-26-21/h5-10,14,18H,4,11-13H2,1-3H3,(H,27,31)/t18-,23+,24+/m0/s1
InChIKeyRPTQDWOBXSGCDD-NTUVXCKYSA-N
XLogP2.80
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
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
[(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
[(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
[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
CID 166943788
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@]1(CF)OC(=O)C[C@@H]1NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of [(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?
The InChIKey is RPTQDWOBXSGCDD-NTUVXCKYSA-N. The full InChI is InChI=1S/C24H26FN3O6/c1-4-19(29)32-24(13-25)18(11-20(30)33-24)27-22(31)23(14(2)3)12-17(28-34-23)21-16-8-6-5-7-15(16)9-10-26-21/h5-10,14,18H,4,11-13H2,1-3H3,(H,27,31)/t18-,23+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 471.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155213214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).