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

C34H46N6O9S — CID 57364687

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57364687) has the molecular formula C34H46N6O9S and a molecular weight of 714.84 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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57364687
• Molecular Formula: C34H46N6O9S
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.30
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCCC/N=C(\N)NC#N)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/C34H46N6O9S/c1-34(2,13-6-7-14-37-32(36)38-21-35)20-39(50(44,45)24-10-11-29-30(17-24)49-22-48-29)18-28(41)26(16-23-8-4-3-5-9-23)40(33(42)43)27-19-47-31-25(27)12-15-46-31/h3-5,8-11,17,25-28,31,41H,6-7,12-16,18-20,22H2,1-2H3,(H,42,43)(H3,36,37,38)/t25-,26-,27-,28+,31+/m0/s1
• InChIKey: HZVDQTFDLZTCCO-ZSSFXJDQSA-N
• XLogP: 2.70
• TPSA: 209.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57364687) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCCC/N=C(\N)NC#N)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is HZVDQTFDLZTCCO-ZSSFXJDQSA-N. The full InChI is InChI=1S/C34H46N6O9S/c1-34(2,13-6-7-14-37-32(36)38-21-35)20-39(50(44,45)24-10-11-29-30(17-24)49-22-48-29)18-28(41)26(16-23-8-4-3-5-9-23)40(33(42)43)27-19-47-31-25(27)12-15-46-31/h3-5,8-11,17,25-28,31,41H,6-7,12-16,18-20,22H2,1-2H3,(H,42,43)(H3,36,37,38)/t25-,26-,27-,28+,31+/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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 714.84 g/mol, XLogP of 2.70, 16 rotatable bonds, 4 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-[[6-[[amino-(cyanoamino)methylidene]amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57364687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).