[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate

C26H30F3N3O9S — CID 58779183

About [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 58779183) has the molecular formula C26H30F3N3O9S and a molecular weight of 617.60 g/mol. Its IUPAC name is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58779183
• Molecular Formula: C26H30F3N3O9S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.17
• IUPAC Name: [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCCC32)NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H30F3N3O9S/c1-38-17-7-9-18(10-8-17)42(36,37)32(31-24(34)26(27,28)29)14-21(33)20(13-16-5-3-2-4-6-16)30-25(35)41-22-15-40-23-19(22)11-12-39-23/h2-10,19-23,33H,11-15H2,1H3,(H,30,35)(H,31,34)/t19?,20-,21+,22-,23+/m0/s1
• InChIKey: HNOQWBZVKZOTNG-ARHMPVJQSA-N
• XLogP: 1.74
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate (CID 58779183) is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCCC32)NC(=O)C(F)(F)F)cc1.

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

The InChIKey is HNOQWBZVKZOTNG-ARHMPVJQSA-N. The full InChI is InChI=1S/C26H30F3N3O9S/c1-38-17-7-9-18(10-8-17)42(36,37)32(31-24(34)26(27,28)29)14-21(33)20(13-16-5-3-2-4-6-16)30-25(35)41-22-15-40-23-19(22)11-12-39-23/h2-10,19-23,33H,11-15H2,1H3,(H,30,35)(H,31,34)/t19?,20-,21+,22-,23+/m0/s1.

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

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 617.60 g/mol, XLogP of 1.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58779183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).