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

C32H44N3O9S- — CID 57365375

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

N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57365375) has the molecular formula C32H44N3O9S- and a molecular weight of 646.78 g/mol. Its IUPAC name is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57365375
• Molecular Formula: C32H44N3O9S-
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.28
• IUPAC Name: N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc2c1OCO2
• InChI: InChI=1S/C32H45N3O9S/c1-32(2,14-6-7-15-33)20-34(45(39,40)28-12-8-11-27-29(28)44-21-43-27)18-26(36)24(17-22-9-4-3-5-10-22)35(31(37)38)25-19-42-30-23(25)13-16-41-30/h3-5,8-12,23-26,30,36H,6-7,13-21,33H2,1-2H3,(H,37,38)/p-1/t23-,24-,25-,26+,30+/m0/s1
• InChIKey: XSQOCEOCGNNOSZ-RABSFCNQSA-M
• XLogP: 1.94
• TPSA: 163.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
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 N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57365375) is N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc2c1OCO2.

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

The InChIKey is XSQOCEOCGNNOSZ-RABSFCNQSA-M. The full InChI is InChI=1S/C32H45N3O9S/c1-32(2,14-6-7-15-33)20-34(45(39,40)28-12-8-11-27-29(28)44-21-43-27)18-26(36)24(17-22-9-4-3-5-10-22)35(31(37)38)25-19-42-30-23(25)13-16-41-30/h3-5,8-12,23-26,30,36H,6-7,13-21,33H2,1-2H3,(H,37,38)/p-1/t23-,24-,25-,26+,30+/m0/s1.

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

N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 646.78 g/mol, XLogP of 1.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-4-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57365375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).