[(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate

C34H44F2N4O7S2 — CID 158453228

About [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate

[(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate (PubChem CID 158453228) has the molecular formula C34H44F2N4O7S2 and a molecular weight of 722.88 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate
• PubChem CID: 158453228
• Molecular Formula: C34H44F2N4O7S2
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.26
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate
• SMILES: CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)C[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC5CC5)sc4c3)[C@@H]21
• InChI: InChI=1S/C34H44F2N4O7S2/c1-4-37-27-17-45-33-32(27)29(18-46-33)47-31(42)12-21(9-20-10-22(35)13-23(36)11-20)28(41)16-40(15-19(2)3)49(43,44)25-7-8-26-30(14-25)48-34(39-26)38-24-5-6-24/h7-8,10-11,13-14,19,21,24,27-29,32-33,37,41H,4-6,9,12,15-18H2,1-3H3,(H,38,39)/t21-,27+,28-,29+,32+,33-/m1/s1
• InChIKey: WOZGTKXNNDQEFX-ZRJLBZSLSA-N
• XLogP: 4.30
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate?

The IUPAC name of [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate (CID 158453228) is [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate.

What is the SMILES notation for [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate?

The canonical SMILES for [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate is CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)C[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC5CC5)sc4c3)[C@@H]21.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate?

The InChIKey is WOZGTKXNNDQEFX-ZRJLBZSLSA-N. The full InChI is InChI=1S/C34H44F2N4O7S2/c1-4-37-27-17-45-33-32(27)29(18-46-33)47-31(42)12-21(9-20-10-22(35)13-23(36)11-20)28(41)16-40(15-19(2)3)49(43,44)25-7-8-26-30(14-25)48-34(39-26)38-24-5-6-24/h7-8,10-11,13-14,19,21,24,27-29,32-33,37,41H,4-6,9,12,15-18H2,1-3H3,(H,38,39)/t21-,27+,28-,29+,32+,33-/m1/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate?

[(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate has a molecular weight of 722.88 g/mol, XLogP of 4.30, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-(ethylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-[(3,5-difluorophenyl)methyl]-4-hydroxypentanoate is sourced from PubChem (CID 158453228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).