[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C35H50N4O10S — CID 67092035

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 67092035) has the molecular formula C35H50N4O10S and a molecular weight of 718.87 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 67092035
• Molecular Formula: C35H50N4O10S
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.32
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CN(C)C(=O)NCCCCC(C)(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H50N4O10S/c1-35(2,15-8-9-16-36-33(41)38(3)4)22-39(50(43,44)25-12-13-29-30(19-25)48-23-47-29)20-28(40)27(18-24-10-6-5-7-11-24)37-34(42)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,40H,8-9,14-18,20-23H2,1-4H3,(H,36,41)(H,37,42)/t26-,27-,28-,31-,32+/m0/s1
• InChIKey: JRYCASIZOFFQGY-LNVZJGDRSA-N
• XLogP: 3.33
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 67092035) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CN(C)C(=O)NCCCCC(C)(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is JRYCASIZOFFQGY-LNVZJGDRSA-N. The full InChI is InChI=1S/C35H50N4O10S/c1-35(2,15-8-9-16-36-33(41)38(3)4)22-39(50(43,44)25-12-13-29-30(19-25)48-23-47-29)20-28(40)27(18-24-10-6-5-7-11-24)37-34(42)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,40H,8-9,14-18,20-23H2,1-4H3,(H,36,41)(H,37,42)/t26-,27-,28-,31-,32+/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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 718.87 g/mol, XLogP of 3.33, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67092035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).