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

C37H52N4O9S — CID 57364580

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57364580) has the molecular formula C37H52N4O9S and a molecular weight of 728.91 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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57364580
• Molecular Formula: C37H52N4O9S
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.35
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CCN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCC#N)c1
• InChI: InChI=1S/C37H52N4O9S/c1-7-40(35(45)50-36(2,3)4)27-15-11-16-28(22-27)51(46,47)39(25-37(5,6)18-12-19-38)23-32(42)30(21-26-13-9-8-10-14-26)41(34(43)44)31-24-49-33-29(31)17-20-48-33/h8-11,13-16,22,29-33,42H,7,12,17-18,20-21,23-25H2,1-6H3,(H,43,44)/t29-,30-,31-,32+,33+/m0/s1
• InChIKey: VVBMQZCYZAQCFE-IJLINHMISA-N
• XLogP: 5.48
• TPSA: 169.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57364580) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCC#N)c1.

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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is VVBMQZCYZAQCFE-IJLINHMISA-N. The full InChI is InChI=1S/C37H52N4O9S/c1-7-40(35(45)50-36(2,3)4)27-15-11-16-28(22-27)51(46,47)39(25-37(5,6)18-12-19-38)23-32(42)30(21-26-13-9-8-10-14-26)41(34(43)44)31-24-49-33-29(31)17-20-48-33/h8-11,13-16,22,29-33,42H,7,12,17-18,20-21,23-25H2,1-6H3,(H,43,44)/t29-,30-,31-,32+,33+/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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 728.91 g/mol, XLogP of 5.48, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-cyano-2,2-dimethylbutyl)-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57364580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).