ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate

C31H40N4O10S — CID 69346665

About ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate

ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate (PubChem CID 69346665) has the molecular formula C31H40N4O10S and a molecular weight of 660.75 g/mol. Its IUPAC name is ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate
• PubChem CID: 69346665
• Molecular Formula: C31H40N4O10S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.25
• IUPAC Name: ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc2o1
• InChI: InChI=1S/C31H40N4O10S/c1-4-41-30(37)34-29-32-23-11-10-21(15-26(23)44-29)46(39,40)35(16-19(2)3)17-25(36)24(14-20-8-6-5-7-9-20)33-31(38)45-27-18-43-28-22(27)12-13-42-28/h5-11,15,19,22,24-25,27-28,36H,4,12-14,16-18H2,1-3H3,(H,33,38)(H,32,34,37)
• InChIKey: RRDDFPCLHZRJHC-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 178.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate?

The IUPAC name of ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate (CID 69346665) is ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc2o1.

What is the InChIKey of ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate?

The InChIKey is RRDDFPCLHZRJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O10S/c1-4-41-30(37)34-29-32-23-11-10-21(15-26(23)44-29)46(39,40)35(16-19(2)3)17-25(36)24(14-20-8-6-5-7-9-20)33-31(38)45-27-18-43-28-22(27)12-13-42-28/h5-11,15,19,22,24-25,27-28,36H,4,12-14,16-18H2,1-3H3,(H,33,38)(H,32,34,37).

What are the key properties of ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate?

ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate has a molecular weight of 660.75 g/mol, XLogP of 3.50, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate is sourced from PubChem (CID 69346665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).