[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid

C32H46N4O9S — CID 57366543

About [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid

[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid (PubChem CID 57366543) has the molecular formula C32H46N4O9S and a molecular weight of 662.81 g/mol. Its IUPAC name is [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid
• PubChem CID: 57366543
• Molecular Formula: C32H46N4O9S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.30
• IUPAC Name: [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid
• SMILES: CN(CCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1)C(=O)O
• InChI: InChI=1S/C32H46N4O9S/c1-32(2,15-7-16-35(3)31(39)40)21-36(46(41,42)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)34-30(38)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,39,40)/t25-,26-,27+,28-,29+/m0/s1
• InChIKey: AWZAXSFNQIHIPA-WNJKUOTESA-N
• XLogP: 3.14
• TPSA: 180.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid?

The IUPAC name of [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid (CID 57366543) is [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid.

What is the SMILES notation for [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid?

The canonical SMILES for [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid is CN(CCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1)C(=O)O.

What is the InChIKey of [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid?

The InChIKey is AWZAXSFNQIHIPA-WNJKUOTESA-N. The full InChI is InChI=1S/C32H46N4O9S/c1-32(2,15-7-16-35(3)31(39)40)21-36(46(41,42)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)34-30(38)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,39,40)/t25-,26-,27+,28-,29+/m0/s1.

What are the key properties of [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid?

[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid has a molecular weight of 662.81 g/mol, XLogP of 3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-4,4-dimethylpentyl]-methylcarbamic acid is sourced from PubChem (CID 57366543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).