methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate

C31H39N3O10S — CID 11679050

About methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate

methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate (PubChem CID 11679050) has the molecular formula C31H39N3O10S and a molecular weight of 645.73 g/mol. Its IUPAC name is methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate
• PubChem CID: 11679050
• Molecular Formula: C31H39N3O10S
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.24
• IUPAC Name: methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate
• SMILES: COC(=O)Cc1noc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3CO[C@H]4OCC[C@@H]34)cc12
• InChI: InChI=1S/C31H39N3O10S/c1-19(2)16-34(45(38,39)21-9-10-27-23(14-21)24(33-44-27)15-29(36)40-3)17-26(35)25(13-20-7-5-4-6-8-20)32-31(37)43-28-18-42-30-22(28)11-12-41-30/h4-10,14,19,22,25-26,28,30,35H,11-13,15-18H2,1-3H3,(H,32,37)/t22-,25-,26+,28?,30+/m0/s1
• InChIKey: XQVKCJAJXOMDRT-YYWXWHOASA-N
• XLogP: 2.65
• TPSA: 166.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate?

The IUPAC name of methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate (CID 11679050) is methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate is COC(=O)Cc1noc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3CO[C@H]4OCC[C@@H]34)cc12.

What is the InChIKey of methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate?

The InChIKey is XQVKCJAJXOMDRT-YYWXWHOASA-N. The full InChI is InChI=1S/C31H39N3O10S/c1-19(2)16-34(45(38,39)21-9-10-27-23(14-21)24(33-44-27)15-29(36)40-3)17-26(35)25(13-20-7-5-4-6-8-20)32-31(37)43-28-18-42-30-22(28)11-12-41-30/h4-10,14,19,22,25-26,28,30,35H,11-13,15-18H2,1-3H3,(H,32,37)/t22-,25-,26+,28?,30+/m0/s1.

What are the key properties of methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate?

methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate has a molecular weight of 645.73 g/mol, XLogP of 2.65, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,2-benzoxazol-3-yl]acetate is sourced from PubChem (CID 11679050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).