[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C36H51N3O11S — CID 57360331

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57360331) has the molecular formula C36H51N3O11S and a molecular weight of 733.88 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57360331
• Molecular Formula: C36H51N3O11S
• Molecular Weight: 733.88 g/mol
• Exact Mass: 733.32
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CCCOC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H51N3O11S/c1-4-17-47-34(41)37-16-9-8-15-36(2,3)23-38(51(44,45)26-12-13-31-32(20-26)50-24-49-31)21-30(40)28(19-25-10-6-5-7-11-25)39(35(42)43)29-22-48-33-27(29)14-18-46-33/h5-7,10-13,20,27-30,33,40H,4,8-9,14-19,21-24H2,1-3H3,(H,37,41)(H,42,43)/t27-,28-,29-,30+,33+/m0/s1
• InChIKey: UUYCGKLNRSNYNY-QKZRTXRLSA-N
• XLogP: 4.45
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.88
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57360331) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCCOC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is UUYCGKLNRSNYNY-QKZRTXRLSA-N. The full InChI is InChI=1S/C36H51N3O11S/c1-4-17-47-34(41)37-16-9-8-15-36(2,3)23-38(51(44,45)26-12-13-31-32(20-26)50-24-49-31)21-30(40)28(19-25-10-6-5-7-11-25)39(35(42)43)29-22-48-33-27(29)14-18-46-33/h5-7,10-13,20,27-30,33,40H,4,8-9,14-19,21-24H2,1-3H3,(H,37,41)(H,42,43)/t27-,28-,29-,30+,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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 733.88 g/mol, XLogP of 4.45, 18 rotatable bonds, 3 hydrogen bond donors, and 10 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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-6-(propoxycarbonylamino)hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57360331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).