ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C38H46N4O6S — CID 140542729

About ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 140542729) has the molecular formula C38H46N4O6S and a molecular weight of 686.88 g/mol. Its IUPAC name is ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 140542729
• Molecular Formula: C38H46N4O6S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.31
• IUPAC Name: ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2nc(-c3nc(C4CC4)cs3)cc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)C[C@H]1C=C
• InChI: InChI=1S/C38H46N4O6S/c1-6-9-10-11-16-42(4)36(44)30-20-27(19-29(30)33(43)41-38(21-25(38)7-2)37(45)47-8-3)48-34-28-15-14-26(46-5)17-24(28)18-31(39-34)35-40-32(22-49-35)23-12-13-23/h6-7,14-15,17-18,22-23,25,27,29-30H,1-2,8-13,16,19-21H2,3-5H3,(H,41,43)/t25-,27-,29-,30-,38?/m1/s1
• InChIKey: WVSHNOCXPVBOTQ-BGGLFATLSA-N
• XLogP: 6.46
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 140542729) is ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2nc(-c3nc(C4CC4)cs3)cc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)C[C@H]1C=C.

What is the InChIKey of ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is WVSHNOCXPVBOTQ-BGGLFATLSA-N. The full InChI is InChI=1S/C38H46N4O6S/c1-6-9-10-11-16-42(4)36(44)30-20-27(19-29(30)33(43)41-38(21-25(38)7-2)37(45)47-8-3)48-34-28-15-14-26(46-5)17-24(28)18-31(39-34)35-40-32(22-49-35)23-12-13-23/h6-7,14-15,17-18,22-23,25,27,29-30H,1-2,8-13,16,19-21H2,3-5H3,(H,41,43)/t25-,27-,29-,30-,38?/m1/s1.

What are the key properties of ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 686.88 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 140542729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).