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

C27H31F3N2O9S — CID 160652950

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

[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate (PubChem CID 160652950) has the molecular formula C27H31F3N2O9S and a molecular weight of 616.61 g/mol. Its IUPAC name is [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate.

Molecular Properties

• Compound Name: [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate
• PubChem CID: 160652950
• Molecular Formula: C27H31F3N2O9S
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.17
• IUPAC Name: [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@@H](CC(=O)OC2CO[C@H]3OCCC23)Cc2ccccc2)NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C27H31F3N2O9S/c1-38-19-7-9-20(10-8-19)42(36,37)32(31-26(35)27(28,29)30)15-22(33)18(13-17-5-3-2-4-6-17)14-24(34)41-23-16-40-25-21(23)11-12-39-25/h2-10,18,21-23,25,33H,11-16H2,1H3,(H,31,35)/t18-,21?,22-,23?,25-/m1/s1
• InChIKey: RKQVGVSFDLFYGR-DWKHHJKFSA-N
• XLogP: 2.19
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
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 [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate?

The IUPAC name of [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate (CID 160652950) is [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate.

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

The canonical SMILES for [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@@H](CC(=O)OC2CO[C@H]3OCCC23)Cc2ccccc2)NC(=O)C(F)(F)F)cc1.

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

The InChIKey is RKQVGVSFDLFYGR-DWKHHJKFSA-N. The full InChI is InChI=1S/C27H31F3N2O9S/c1-38-19-7-9-20(10-8-19)42(36,37)32(31-26(35)27(28,29)30)15-22(33)18(13-17-5-3-2-4-6-17)14-24(34)41-23-16-40-25-21(23)11-12-39-25/h2-10,18,21-23,25,33H,11-16H2,1H3,(H,31,35)/t18-,21?,22-,23?,25-/m1/s1.

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

[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate has a molecular weight of 616.61 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate is sourced from PubChem (CID 160652950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).