[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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

C64H85N5O23S2 — CID 161333443

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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 161333443) has the molecular formula C64H85N5O23S2 and a molecular weight of 1356.53 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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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: 161333443
• Molecular Formula: C64H85N5O23S2
• Molecular Weight: 1356.53 g/mol
• Exact Mass: 1355.51
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCC(N)=O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H43N3O11S.C32H42N2O12S/c1-20(2)16-35(47(39,40)23-9-10-27-28(15-23)45-19-44-27)17-26(36)25(34-32(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(33)37;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/h5-10,15,20,24-26,29,31,36H,3-4,11-14,16-19H2,1-2H3,(H2,33,37)(H,34,38);5-10,15,20,24-26,29,31,35H,3-4,11-14,16-19H2,1-2H3,(H,33,38)(H,36,37)/t2*24-,25-,26+,29-,31+/m00/s1
• InChIKey: VLSJNGWKMLJBKE-YYGVGPPOSA-N
• XLogP: 4.93
• TPSA: 364.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.53
LogP ≤ 5	4.93
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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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 161333443) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCC(N)=O)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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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 VLSJNGWKMLJBKE-YYGVGPPOSA-N. The full InChI is InChI=1S/C32H43N3O11S.C32H42N2O12S/c1-20(2)16-35(47(39,40)23-9-10-27-28(15-23)45-19-44-27)17-26(36)25(34-32(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(33)37;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/h5-10,15,20,24-26,29,31,36H,3-4,11-14,16-19H2,1-2H3,(H2,33,37)(H,34,38);5-10,15,20,24-26,29,31,35H,3-4,11-14,16-19H2,1-2H3,(H,33,38)(H,36,37)/t2*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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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 1356.53 g/mol, XLogP of 4.93, 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)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-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 161333443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).