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

C34H47N3O11S — CID 57363813

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-[5-[(2-methoxyacetyl)amino]-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-5-ylsulfonyl-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57363813) has the molecular formula C34H47N3O11S and a molecular weight of 705.83 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-[5-[(2-methoxyacetyl)amino]-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-5-ylsulfonyl-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57363813
• Molecular Formula: C34H47N3O11S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.29
• 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-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: COCC(=O)NCCCC(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/C34H47N3O11S/c1-34(2,13-7-14-35-31(39)20-44-3)21-36(49(42,43)24-10-11-29-30(17-24)48-22-47-29)18-28(38)26(16-23-8-5-4-6-9-23)37(33(40)41)27-19-46-32-25(27)12-15-45-32/h4-6,8-11,17,25-28,32,38H,7,12-16,18-22H2,1-3H3,(H,35,39)(H,40,41)/t25-,26-,27-,28+,32+/m0/s1
• InChIKey: KRRMHWMZZOMFQB-QUPZFKMISA-N
• XLogP: 2.69
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	2.69
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-[5-[(2-methoxyacetyl)amino]-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-5-ylsulfonyl-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57363813) 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-[5-[(2-methoxyacetyl)amino]-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-5-ylsulfonyl-[5-[(2-methoxyacetyl)amino]-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-5-ylsulfonyl-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is COCC(=O)NCCCC(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-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is KRRMHWMZZOMFQB-QUPZFKMISA-N. The full InChI is InChI=1S/C34H47N3O11S/c1-34(2,13-7-14-35-31(39)20-44-3)21-36(49(42,43)24-10-11-29-30(17-24)48-22-47-29)18-28(38)26(16-23-8-5-4-6-9-23)37(33(40)41)27-19-46-32-25(27)12-15-45-32/h4-6,8-11,17,25-28,32,38H,7,12-16,18-22H2,1-3H3,(H,35,39)(H,40,41)/t25-,26-,27-,28+,32+/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-[5-[(2-methoxyacetyl)amino]-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-5-ylsulfonyl-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 705.83 g/mol, XLogP of 2.69, 17 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-[5-[(2-methoxyacetyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57363813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).