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

C40H50N4O8S — CID 135411043

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 135411043) has the molecular formula C40H50N4O8S and a molecular weight of 746.93 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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 135411043
• Molecular Formula: C40H50N4O8S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.33
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• 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)c1ccc2[nH]c(O)c(/C=N/CCCCc3ccccc3)c2c1
• InChI: InChI=1S/C40H50N4O8S/c1-27(2)24-44(25-36(45)35(21-29-14-7-4-8-15-29)43-40(47)52-37-26-51-39-31(37)18-20-50-39)53(48,49)30-16-17-34-32(22-30)33(38(46)42-34)23-41-19-10-9-13-28-11-5-3-6-12-28/h3-8,11-12,14-17,22-23,27,31,35-37,39,42,45-46H,9-10,13,18-21,24-26H2,1-2H3,(H,43,47)/b41-23+/t31-,35-,36+,37-,39+/m0/s1
• InChIKey: UTCAGQMBEAOIFL-XKVFVBMQSA-N
• XLogP: 5.42
• TPSA: 162.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 135411043) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate 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)c1ccc2[nH]c(O)c(/C=N/CCCCc3ccccc3)c2c1.

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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is UTCAGQMBEAOIFL-XKVFVBMQSA-N. The full InChI is InChI=1S/C40H50N4O8S/c1-27(2)24-44(25-36(45)35(21-29-14-7-4-8-15-29)43-40(47)52-37-26-51-39-31(37)18-20-50-39)53(48,49)30-16-17-34-32(22-30)33(38(46)42-34)23-41-19-10-9-13-28-11-5-3-6-12-28/h3-8,11-12,14-17,22-23,27,31,35-37,39,42,45-46H,9-10,13,18-21,24-26H2,1-2H3,(H,43,47)/b41-23+/t31-,35-,36+,37-,39+/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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 746.93 g/mol, XLogP of 5.42, 17 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[2-hydroxy-3-(4-phenylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 135411043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).