[(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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid

C65H87N5O23S2 — CID 160560661

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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid

[(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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid (PubChem CID 160560661) has the molecular formula C65H87N5O23S2 and a molecular weight of 1370.56 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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid.

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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid
• PubChem CID: 160560661
• Molecular Formula: C65H87N5O23S2
• Molecular Weight: 1370.56 g/mol
• Exact Mass: 1369.52
• 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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCC(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.CNC(=O)CCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C33H45N3O11S.C32H42N2O12S/c1-21(2)17-36(48(40,41)24-10-11-28-29(16-24)46-20-45-28)18-27(37)26(35-33(39)47-30-19-44-32-25(30)12-14-43-32)15-22-6-8-23(9-7-22)42-13-4-5-31(38)34-3;1-20(2)16-34(47(39,40)23-9-10-27-28(15-23)45-19-44-27)17-26(35)25(33-32(38)46-29-18-43-31-24(29)11-13-42-31)14-21-5-7-22(8-6-21)41-12-3-4-30(36)37/h6-11,16,21,25-27,30,32,37H,4-5,12-15,17-20H2,1-3H3,(H,34,38)(H,35,39);5-10,15,20,24-26,29,31,35H,3-4,11-14,16-19H2,1-2H3,(H,33,38)(H,36,37)/t25-,26-,27+,30-,32+;24-,25-,26+,29-,31+/m00/s1
• InChIKey: QZGLKAJTUXIRJJ-OWJZPGMVSA-N
• XLogP: 5.19
• TPSA: 350.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid?

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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid (CID 160560661) 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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid.

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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid?

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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCC(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.CNC(=O)CCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1.

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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid?

The InChIKey is QZGLKAJTUXIRJJ-OWJZPGMVSA-N. The full InChI is InChI=1S/C33H45N3O11S.C32H42N2O12S/c1-21(2)17-36(48(40,41)24-10-11-28-29(16-24)46-20-45-28)18-27(37)26(35-33(39)47-30-19-44-32-25(30)12-14-43-32)15-22-6-8-23(9-7-22)42-13-4-5-31(38)34-3;1-20(2)16-34(47(39,40)23-9-10-27-28(15-23)45-19-44-27)17-26(35)25(33-32(38)46-29-18-43-31-24(29)11-13-42-31)14-21-5-7-22(8-6-21)41-12-3-4-30(36)37/h6-11,16,21,25-27,30,32,37H,4-5,12-15,17-20H2,1-3H3,(H,34,38)(H,35,39);5-10,15,20,24-26,29,31,35H,3-4,11-14,16-19H2,1-2H3,(H,33,38)(H,36,37)/t25-,26-,27+,30-,32+;24-,25-,26+,29-,31+/m00/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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid?

[(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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid has a molecular weight of 1370.56 g/mol, XLogP of 5.19, 32 rotatable bonds, 6 hydrogen bond donors, and 22 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-[4-(methylamino)-4-oxobutoxy]phenyl]butan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid is sourced from PubChem (CID 160560661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).