[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate

C34H47N3O11S — CID 59997217

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate (PubChem CID 59997217) has the molecular formula C34H47N3O11S and a molecular weight of 705.83 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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate
• PubChem CID: 59997217
• Molecular Formula: C34H47N3O11S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.29
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H47N3O11S/c1-23(2)19-37(49(40,41)26-7-8-30-31(18-26)47-22-46-30)20-29(38)28(35-34(39)48-32-21-45-33-27(32)9-13-44-33)17-24-3-5-25(6-4-24)43-16-12-36-10-14-42-15-11-36/h3-8,18,23,27-29,32-33,38H,9-17,19-22H2,1-2H3,(H,35,39)/t27-,28-,29+,32-,33+/m0/s1
• InChIKey: AOMXXVAQQPCANY-MSUBEGKCSA-N
• XLogP: 2.23
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate (CID 59997217) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate?

The InChIKey is AOMXXVAQQPCANY-MSUBEGKCSA-N. The full InChI is InChI=1S/C34H47N3O11S/c1-23(2)19-37(49(40,41)26-7-8-30-31(18-26)47-22-46-30)20-29(38)28(35-34(39)48-32-21-45-33-27(32)9-13-44-33)17-24-3-5-25(6-4-24)43-16-12-36-10-14-42-15-11-36/h3-8,18,23,27-29,32-33,38H,9-17,19-22H2,1-2H3,(H,35,39)/t27-,28-,29+,32-,33+/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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate has a molecular weight of 705.83 g/mol, XLogP of 2.23, 15 rotatable bonds, 2 hydrogen bond donors, and 12 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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 59997217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).