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

C26H26FN3O5S — CID 155716561

IUPACthiophen-2-ylmethyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
SMILESCC(C)[C@@]1(C(=O)N[C@@H](CC(=O)OCc2cccs2)C(=O)CF)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C26H26FN3O5S/c1-16(2)26(13-21(30-35-26)24-19-8-4-3-6-17(19)9-10-28-24)25(33)29-20(22(31)14-27)12-23(32)34-15-18-7-5-11-36-18/h3-11,16,20H,12-15H2,1-2H3,(H,29,33)/t20-,26+/m0/s1
InChIKeyNBNWWJRYMBVJGF-RXFWQSSRSA-N
MW511.58 g/mol
LogP3.97
Rot. Bonds10

About 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

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 (PubChem CID 155716561) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namethiophen-2-ylmethyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
PubChem CID155716561
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Namethiophen-2-ylmethyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
SMILESCC(C)[C@@]1(C(=O)N[C@@H](CC(=O)OCc2cccs2)C(=O)CF)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C26H26FN3O5S/c1-16(2)26(13-21(30-35-26)24-19-8-4-3-6-17(19)9-10-28-24)25(33)29-20(22(31)14-27)12-23(32)34-15-18-7-5-11-36-18/h3-11,16,20H,12-15H2,1-2H3,(H,29,33)/t20-,26+/m0/s1
InChIKeyNBNWWJRYMBVJGF-RXFWQSSRSA-N
XLogP3.97
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@]1(C(=O)N[C@@H](CC(=O)OCc2cccs2)C(=O)CF)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of 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?
The InChIKey is NBNWWJRYMBVJGF-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-16(2)26(13-21(30-35-26)24-19-8-4-3-6-17(19)9-10-28-24)25(33)29-20(22(31)14-27)12-23(32)34-15-18-7-5-11-36-18/h3-11,16,20H,12-15H2,1-2H3,(H,29,33)/t20-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155716561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).