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

C32H45N3O11S2 — CID 57365796

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57365796) has the molecular formula C32H45N3O11S2 and a molecular weight of 711.86 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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57365796
• Molecular Formula: C32H45N3O11S2
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.25
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc2c1OCO2
• InChI: InChI=1S/C32H45N3O11S2/c1-32(2,14-8-15-33-47(3,39)40)20-34(48(41,42)28-12-7-11-27-29(28)46-21-45-27)18-26(36)24(17-22-9-5-4-6-10-22)35(31(37)38)25-19-44-30-23(25)13-16-43-30/h4-7,9-12,23-26,30,33,36H,8,13-21H2,1-3H3,(H,37,38)/t23-,24-,25-,26+,30+/m0/s1
• InChIKey: IWIVWQQCDVAMEW-RABSFCNQSA-N
• XLogP: 2.48
• TPSA: 181.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	2.48
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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57365796) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc2c1OCO2.

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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is IWIVWQQCDVAMEW-RABSFCNQSA-N. The full InChI is InChI=1S/C32H45N3O11S2/c1-32(2,14-8-15-33-47(3,39)40)20-34(48(41,42)28-12-7-11-27-29(28)46-21-45-27)18-26(36)24(17-22-9-5-4-6-10-22)35(31(37)38)25-19-44-30-23(25)13-16-43-30/h4-7,9-12,23-26,30,33,36H,8,13-21H2,1-3H3,(H,37,38)/t23-,24-,25-,26+,30+/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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 711.86 g/mol, XLogP of 2.48, 16 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-4-ylsulfonyl-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57365796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).