[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H42BrN3O8S — CID 11534958

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 11534958) has the molecular formula C32H42BrN3O8S and a molecular weight of 708.67 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11534958
• Molecular Formula: C32H42BrN3O8S
• Molecular Weight: 708.67 g/mol
• Exact Mass: 707.19
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCNCc1c(Br)oc2ccc(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/C32H42BrN3O8S/c1-4-34-16-25-24-15-22(10-11-28(24)43-30(25)33)45(39,40)36(17-20(2)3)18-27(37)26(14-21-8-6-5-7-9-21)35-32(38)44-29-19-42-31-23(29)12-13-41-31/h5-11,15,20,23,26-27,29,31,34,37H,4,12-14,16-19H2,1-3H3,(H,35,38)/t23-,26-,27+,29?,31+/m0/s1
• InChIKey: OEADGPZRULAJDW-HYXQTGOPSA-N
• XLogP: 4.41
• TPSA: 139.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 11534958) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCNCc1c(Br)oc2ccc(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 [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is OEADGPZRULAJDW-HYXQTGOPSA-N. The full InChI is InChI=1S/C32H42BrN3O8S/c1-4-34-16-25-24-15-22(10-11-28(24)43-30(25)33)45(39,40)36(17-20(2)3)18-27(37)26(14-21-8-6-5-7-9-21)35-32(38)44-29-19-42-31-23(29)12-13-41-31/h5-11,15,20,23,26-27,29,31,34,37H,4,12-14,16-19H2,1-3H3,(H,35,38)/t23-,26-,27+,29?,31+/m0/s1.

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

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 708.67 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-bromo-3-(ethylaminomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11534958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).