(2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H45N3O13S — CID 71315190

About (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71315190) has the molecular formula C33H45N3O13S and a molecular weight of 723.80 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 71315190
• Molecular Formula: C33H45N3O13S
• Molecular Weight: 723.80 g/mol
• Exact Mass: 723.27
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)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[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(44,45)21-10-8-20(9-11-21)34-30-28(40)26(38)27(39)29(49-30)31(41)42)16-24(37)23(14-19-6-4-3-5-7-19)35-33(43)48-25-17-47-32-22(25)12-13-46-32/h3-11,18,22-30,32,34,37-40H,12-17H2,1-2H3,(H,35,43)(H,41,42)/t22-,23-,24+,25-,26-,27-,28+,29-,30+,32+/m0/s1
• InChIKey: XXXHCLBMCZVFGB-VMMQOENWSA-N
• XLogP: 0.10
• TPSA: 233.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.80
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71315190) is (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)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[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XXXHCLBMCZVFGB-VMMQOENWSA-N. The full InChI is InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(44,45)21-10-8-20(9-11-21)34-30-28(40)26(38)27(39)29(49-30)31(41)42)16-24(37)23(14-19-6-4-3-5-7-19)35-33(43)48-25-17-47-32-22(25)12-13-46-32/h3-11,18,22-30,32,34,37-40H,12-17H2,1-2H3,(H,35,43)(H,41,42)/t22-,23-,24+,25-,26-,27-,28+,29-,30+,32+/m0/s1.

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

(2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 723.80 g/mol, XLogP of 0.10, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71315190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).