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

C46H57N5O14S2 — CID 25173176

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

[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate (PubChem CID 25173176) has the molecular formula C46H57N5O14S2 and a molecular weight of 968.12 g/mol. Its IUPAC name is [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate
• PubChem CID: 25173176
• Molecular Formula: C46H57N5O14S2
• Molecular Weight: 968.12 g/mol
• Exact Mass: 967.33
• IUPAC Name: [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate
• SMILES: Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(=O)COCCOCC(=O)NCCc3ccccn3)cc2)cs1
• InChI: InChI=1S/C46H57N5O14S2/c1-30(2)22-51(67(55,56)36-11-12-39-40(21-36)63-29-62-39)23-41(64-44(53)27-58-19-18-57-26-43(52)48-16-13-33-6-4-5-15-47-33)38(50-46(54)65-42-25-61-45-37(42)14-17-59-45)20-32-7-9-35(10-8-32)60-24-34-28-66-31(3)49-34/h4-12,15,21,28,30,37-38,41-42,45H,13-14,16-20,22-27,29H2,1-3H3,(H,48,52)(H,50,54)/t37-,38-,41+,42-,45+/m0/s1
• InChIKey: PIOOWJNUFZABGE-LEIPCXBHSA-N
• XLogP: 4.20
• TPSA: 221.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.12
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate (CID 25173176) is [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate.

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

The canonical SMILES for [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate is Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(=O)COCCOCC(=O)NCCc3ccccn3)cc2)cs1.

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

The InChIKey is PIOOWJNUFZABGE-LEIPCXBHSA-N. The full InChI is InChI=1S/C46H57N5O14S2/c1-30(2)22-51(67(55,56)36-11-12-39-40(21-36)63-29-62-39)23-41(64-44(53)27-58-19-18-57-26-43(52)48-16-13-33-6-4-5-15-47-33)38(50-46(54)65-42-25-61-45-37(42)14-17-59-45)20-32-7-9-35(10-8-32)60-24-34-28-66-31(3)49-34/h4-12,15,21,28,30,37-38,41-42,45H,13-14,16-20,22-27,29H2,1-3H3,(H,48,52)(H,50,54)/t37-,38-,41+,42-,45+/m0/s1.

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

[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate has a molecular weight of 968.12 g/mol, XLogP of 4.20, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl] 2-[2-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]ethoxy]acetate is sourced from PubChem (CID 25173176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).