[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate

C47H59N5O14S2 — CID 87745147

About [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate

[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate (PubChem CID 87745147) has the molecular formula C47H59N5O14S2 and a molecular weight of 982.14 g/mol. Its IUPAC name is [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate.

Molecular Properties

• Compound Name: [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate
• PubChem CID: 87745147
• Molecular Formula: C47H59N5O14S2
• Molecular Weight: 982.14 g/mol
• Exact Mass: 981.35
• IUPAC Name: [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate
• SMILES: Cc1nc(COc2ccc(CCC[C@](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)(OCCOCC(=O)N(C)CCc3ccccn3)C(=O)OCN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1
• InChI: InChI=1S/C47H59N5O14S2/c1-32(2)25-52(68(56,57)38-14-15-40-41(24-38)64-31-63-40)30-62-45(54)47(50-46(55)66-42-27-61-44-39(42)17-21-59-44,65-23-22-58-28-43(53)51(4)20-16-35-9-5-6-19-48-35)18-7-8-34-10-12-37(13-11-34)60-26-36-29-67-33(3)49-36/h5-6,9-15,19,24,29,32,39,42,44H,7-8,16-18,20-23,25-28,30-31H2,1-4H3,(H,50,55)/t39-,42-,44+,47-/m0/s1
• InChIKey: QFFRWBVCZXMCOJ-INCFRTJNSA-N
• XLogP: 5.24
• TPSA: 212.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate?

The IUPAC name of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate (CID 87745147) is [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate.

What is the SMILES notation for [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate?

The canonical SMILES for [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate is Cc1nc(COc2ccc(CCC[C@](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)(OCCOCC(=O)N(C)CCc3ccccn3)C(=O)OCN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1.

What is the InChIKey of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate?

The InChIKey is QFFRWBVCZXMCOJ-INCFRTJNSA-N. The full InChI is InChI=1S/C47H59N5O14S2/c1-32(2)25-52(68(56,57)38-14-15-40-41(24-38)64-31-63-40)30-62-45(54)47(50-46(55)66-42-27-61-44-39(42)17-21-59-44,65-23-22-58-28-43(53)51(4)20-16-35-9-5-6-19-48-35)18-7-8-34-10-12-37(13-11-34)60-26-36-29-67-33(3)49-36/h5-6,9-15,19,24,29,32,39,42,44H,7-8,16-18,20-23,25-28,30-31H2,1-4H3,(H,50,55)/t39-,42-,44+,47-/m0/s1.

What are the key properties of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate?

[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate has a molecular weight of 982.14 g/mol, XLogP of 5.24, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl (2S)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-[2-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]ethoxy]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentanoate is sourced from PubChem (CID 87745147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).