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

C34H45N3O9S — CID 11664704

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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 11664704) has the molecular formula C34H45N3O9S and a molecular weight of 671.81 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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11664704
• Molecular Formula: C34H45N3O9S
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.29
• 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-(morpholin-4-ylmethyl)-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)c1ccc2occ(CN3CCOCC3)c2c1
• InChI: InChI=1S/C34H45N3O9S/c1-23(2)18-37(47(40,41)26-8-9-31-28(17-26)25(21-44-31)19-36-11-14-42-15-12-36)20-30(38)29(16-24-6-4-3-5-7-24)35-34(39)46-32-22-45-33-27(32)10-13-43-33/h3-9,17,21,23,27,29-30,32-33,38H,10-16,18-20,22H2,1-2H3,(H,35,39)/t27-,29-,30+,32?,33+/m0/s1
• InChIKey: NDFJOJYBBKMZPM-OHXRIVDYSA-N
• XLogP: 3.37
• TPSA: 140.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 11664704) 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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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)c1ccc2occ(CN3CCOCC3)c2c1.

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-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is NDFJOJYBBKMZPM-OHXRIVDYSA-N. The full InChI is InChI=1S/C34H45N3O9S/c1-23(2)18-37(47(40,41)26-8-9-31-28(17-26)25(21-44-31)19-36-11-14-42-15-12-36)20-30(38)29(16-24-6-4-3-5-7-24)35-34(39)46-32-22-45-33-27(32)10-13-43-33/h3-9,17,21,23,27,29-30,32-33,38H,10-16,18-20,22H2,1-2H3,(H,35,39)/t27-,29-,30+,32?,33+/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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 671.81 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11664704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).