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

C29H36N2O9S — CID 11614050

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

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 11614050) has the molecular formula C29H36N2O9S and a molecular weight of 588.68 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11614050
• Molecular Formula: C29H36N2O9S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.21
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C29H36N2O9S/c1-18(2)14-31(41(35,36)20-8-9-26-22(13-20)25(33)16-38-26)15-24(32)23(12-19-6-4-3-5-7-19)30-29(34)40-27-17-39-28-21(27)10-11-37-28/h3-9,13,18,21,23-24,27-28,32H,10-12,14-17H2,1-2H3,(H,30,34)/t21-,23-,24+,27?,28+/m0/s1
• InChIKey: RXLVFBATXPSVSU-ZJRBSSTISA-N
• XLogP: 2.37
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 11614050) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)C(=O)CO2.

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

The InChIKey is RXLVFBATXPSVSU-ZJRBSSTISA-N. The full InChI is InChI=1S/C29H36N2O9S/c1-18(2)14-31(41(35,36)20-8-9-26-22(13-20)25(33)16-38-26)15-24(32)23(12-19-6-4-3-5-7-19)30-29(34)40-27-17-39-28-21(27)10-11-37-28/h3-9,13,18,21,23-24,27-28,32H,10-12,14-17H2,1-2H3,(H,30,34)/t21-,23-,24+,27?,28+/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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 588.68 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 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)-3-hydroxy-4-[2-methylpropyl-[(3-oxo-1-benzofuran-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11614050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).