[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C29H42N4O7S — CID 57365286

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57365286) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57365286
• Molecular Formula: C29H42N4O7S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.28
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C29H42N4O7S/c1-29(2,13-14-30)19-32(41(37,38)22-10-8-21(31)9-11-22)17-26(34)24(16-20-6-4-3-5-7-20)33(28(35)36)25-18-40-27-23(25)12-15-39-27/h3-11,23-27,34H,12-19,30-31H2,1-2H3,(H,35,36)/t23-,24-,25-,26+,27+/m0/s1
• InChIKey: XLYWDSUAIJPLSG-AFTJIJFZSA-N
• XLogP: 2.35
• TPSA: 168.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57365286) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is XLYWDSUAIJPLSG-AFTJIJFZSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-29(2,13-14-30)19-32(41(37,38)22-10-8-21(31)9-11-22)17-26(34)24(16-20-6-4-3-5-7-20)33(28(35)36)25-18-40-27-23(25)12-15-39-27/h3-11,23-27,34H,12-19,30-31H2,1-2H3,(H,35,36)/t23-,24-,25-,26+,27+/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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 590.74 g/mol, XLogP of 2.35, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57365286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).