thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate

C26H28FN3O5S — CID 155261429

About thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate

thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 155261429) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

• Compound Name: thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate
• PubChem CID: 155261429
• Molecular Formula: C26H28FN3O5S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.17
• IUPAC Name: thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate
• SMILES: CC(C)C1(C(=O)N[C@@H](CC(=O)OCc2ccsc2)C(=O)CF)CC(c2nccc3c2C=CCC3)=NO1
• InChI: InChI=1S/C26H28FN3O5S/c1-16(2)26(12-21(30-35-26)24-19-6-4-3-5-18(19)7-9-28-24)25(33)29-20(22(31)13-27)11-23(32)34-14-17-8-10-36-15-17/h4,6-10,15-16,20H,3,5,11-14H2,1-2H3,(H,29,33)/t20-,26?/m0/s1
• InChIKey: DXJRAYSMECPGEU-DQUNLGLBSA-N
• XLogP: 3.78
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate?

The IUPAC name of thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate (CID 155261429) is thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate.

What is the SMILES notation for thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate?

The canonical SMILES for thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate is CC(C)C1(C(=O)N[C@@H](CC(=O)OCc2ccsc2)C(=O)CF)CC(c2nccc3c2C=CCC3)=NO1.

What is the InChIKey of thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate?

The InChIKey is DXJRAYSMECPGEU-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-16(2)26(12-21(30-35-26)24-19-6-4-3-5-18(19)7-9-28-24)25(33)29-20(22(31)13-27)11-23(32)34-14-17-8-10-36-15-17/h4,6-10,15-16,20H,3,5,11-14H2,1-2H3,(H,29,33)/t20-,26?/m0/s1.

What are the key properties of thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate?

thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 513.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-3-ylmethyl (3S)-3-[[3-(5,6-dihydroisoquinolin-1-yl)-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 155261429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).