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

C31H46N4O7S — CID 21356771

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

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 21356771) has the molecular formula C31H46N4O7S and a molecular weight of 618.80 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 21356771
• Molecular Formula: C31H46N4O7S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.31
• IUPAC Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C31H46N4O7S/c1-31(2,15-6-7-16-32)21-35(43(38,39)24-12-10-23(33)11-13-24)19-27(36)26(18-22-8-4-3-5-9-22)34-30(37)42-28-20-41-29-25(28)14-17-40-29/h3-5,8-13,25-29,36H,6-7,14-21,32-33H2,1-2H3,(H,34,37)/t25-,26+,27-,28-,29+/m1/s1
• InChIKey: QJGFMSGKBLBDFX-FOECPVOOSA-N
• XLogP: 2.87
• TPSA: 166.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 21356771) is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is QJGFMSGKBLBDFX-FOECPVOOSA-N. The full InChI is InChI=1S/C31H46N4O7S/c1-31(2,15-6-7-16-32)21-35(43(38,39)24-12-10-23(33)11-13-24)19-27(36)26(18-22-8-4-3-5-9-22)34-30(37)42-28-20-41-29-25(28)14-17-40-29/h3-5,8-13,25-29,36H,6-7,14-21,32-33H2,1-2H3,(H,34,37)/t25-,26+,27-,28-,29+/m1/s1.

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

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 618.80 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 21356771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).