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

C36H42N4O9S — CID 123788270

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 123788270) has the molecular formula C36H42N4O9S and a molecular weight of 706.82 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123788270
• Molecular Formula: C36H42N4O9S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1cccc(-c2nc(-c3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]4CO[C@H]5OCC[C@H]54)cc3)no2)c1
• InChI: InChI=1S/C36H42N4O9S/c1-23(2)20-40(50(43,44)28-14-12-25(13-15-28)33-38-34(49-39-33)26-10-7-11-27(19-26)45-3)21-31(41)30(18-24-8-5-4-6-9-24)37-36(42)48-32-22-47-35-29(32)16-17-46-35/h4-15,19,23,29-32,35,41H,16-18,20-22H2,1-3H3,(H,37,42)/t29-,30-,31+,32-,35+/m0/s1
• InChIKey: KHTRYHBVRZYSQK-RSENBJTISA-N
• XLogP: 4.52
• TPSA: 162.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 123788270) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1cccc(-c2nc(-c3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]4CO[C@H]5OCC[C@H]54)cc3)no2)c1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is KHTRYHBVRZYSQK-RSENBJTISA-N. The full InChI is InChI=1S/C36H42N4O9S/c1-23(2)20-40(50(43,44)28-14-12-25(13-15-28)33-38-34(49-39-33)26-10-7-11-27(19-26)45-3)21-31(41)30(18-24-8-5-4-6-9-24)37-36(42)48-32-22-47-35-29(32)16-17-46-35/h4-15,19,23,29-32,35,41H,16-18,20-22H2,1-3H3,(H,37,42)/t29-,30-,31+,32-,35+/m0/s1.

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 706.82 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123788270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).