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

C25H30FN3O5 — CID 155716549

IUPACbutan-2-yl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
SMILESCCC(C)OC(=O)C[C@H](NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
InChIInChI=1S/C25H30FN3O5/c1-5-16(4)33-22(31)12-19(21(30)14-26)28-24(32)25(15(2)3)13-20(29-34-25)23-18-9-7-6-8-17(18)10-11-27-23/h6-11,15-16,19H,5,12-14H2,1-4H3,(H,28,32)/t16?,19-,25+/m0/s1
InChIKeyNLGKCBSGZAAIBD-JLOTUSESSA-N
MW471.53 g/mol
LogP3.51
Rot. Bonds10

About 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

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 (PubChem CID 155716549) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutan-2-yl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
PubChem CID155716549
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Namebutan-2-yl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
SMILESCCC(C)OC(=O)C[C@H](NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
InChIInChI=1S/C25H30FN3O5/c1-5-16(4)33-22(31)12-19(21(30)14-26)28-24(32)25(15(2)3)13-20(29-34-25)23-18-9-7-6-8-17(18)10-11-27-23/h6-11,15-16,19H,5,12-14H2,1-4H3,(H,28,32)/t16?,19-,25+/m0/s1
InChIKeyNLGKCBSGZAAIBD-JLOTUSESSA-N
XLogP3.51
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
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
(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
(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
(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
[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
CID 166943788
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
heptyl (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 165065802
octyl (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 164957057
5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 87591213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)OC(=O)C[C@H](NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF.
What is the InChIKey of 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?
The InChIKey is NLGKCBSGZAAIBD-JLOTUSESSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-5-16(4)33-22(31)12-19(21(30)14-26)28-24(32)25(15(2)3)13-20(29-34-25)23-18-9-7-6-8-17(18)10-11-27-23/h6-11,15-16,19H,5,12-14H2,1-4H3,(H,28,32)/t16?,19-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.53 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155716549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).