[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C33H45N3O11S — CID 57364881

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57364881) has the molecular formula C33H45N3O11S and a molecular weight of 691.80 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57364881
• Molecular Formula: C33H45N3O11S
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.28
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCCCOC(N)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H45N3O11S/c1-33(2,13-6-7-14-44-31(34)38)20-35(48(41,42)23-10-11-28-29(17-23)47-21-46-28)18-27(37)25(16-22-8-4-3-5-9-22)36(32(39)40)26-19-45-30-24(26)12-15-43-30/h3-5,8-11,17,24-27,30,37H,6-7,12-16,18-21H2,1-2H3,(H2,34,38)(H,39,40)/t24-,25-,26-,27+,30+/m0/s1
• InChIKey: UZUARMJAEPESIW-QWLLIXBYSA-N
• XLogP: 3.41
• TPSA: 187.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57364881) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCCCOC(N)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is UZUARMJAEPESIW-QWLLIXBYSA-N. The full InChI is InChI=1S/C33H45N3O11S/c1-33(2,13-6-7-14-44-31(34)38)20-35(48(41,42)23-10-11-28-29(17-23)47-21-46-28)18-27(37)25(16-22-8-4-3-5-9-22)36(32(39)40)26-19-45-30-24(26)12-15-43-30/h3-5,8-11,17,24-27,30,37H,6-7,12-16,18-21H2,1-2H3,(H2,34,38)(H,39,40)/t24-,25-,26-,27+,30+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 691.80 g/mol, XLogP of 3.41, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-carbamoyloxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57364881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).