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

C49H64N4O9S — CID 70129536

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

[(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70129536) has the molecular formula C49H64N4O9S and a molecular weight of 885.14 g/mol. Its IUPAC name is [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 70129536
• Molecular Formula: C49H64N4O9S
• Molecular Weight: 885.14 g/mol
• Exact Mass: 884.44
• IUPAC Name: [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)N(CC(C)(C)CCN(Cc2ccccc2)Cc2ccccc2)C[C@@](O)([C@H](Cc2ccccc2)NC(=O)O)[C@H]2CO[C@H]3OCC[C@H]32)c1
• InChI: InChI=1S/C49H64N4O9S/c1-47(2,3)62-46(56)51(6)39-23-16-24-40(30-39)63(58,59)53(34-48(4,5)26-27-52(31-37-19-12-8-13-20-37)32-38-21-14-9-15-22-38)35-49(57,42-33-61-44-41(42)25-28-60-44)43(50-45(54)55)29-36-17-10-7-11-18-36/h7-24,30,41-44,50,57H,25-29,31-35H2,1-6H3,(H,54,55)/t41-,42-,43-,44+,49-/m0/s1
• InChIKey: MAYAWEKJIGORJU-BCVSNVSMSA-N
• XLogP: 7.79
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.14
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 70129536) is [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)N(CC(C)(C)CCN(Cc2ccccc2)Cc2ccccc2)C[C@@](O)([C@H](Cc2ccccc2)NC(=O)O)[C@H]2CO[C@H]3OCC[C@H]32)c1.

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

The InChIKey is MAYAWEKJIGORJU-BCVSNVSMSA-N. The full InChI is InChI=1S/C49H64N4O9S/c1-47(2,3)62-46(56)51(6)39-23-16-24-40(30-39)63(58,59)53(34-48(4,5)26-27-52(31-37-19-12-8-13-20-37)32-38-21-14-9-15-22-38)35-49(57,42-33-61-44-41(42)25-28-60-44)43(50-45(54)55)29-36-17-10-7-11-18-36/h7-24,30,41-44,50,57H,25-29,31-35H2,1-6H3,(H,54,55)/t41-,42-,43-,44+,49-/m0/s1.

What are the key properties of [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 885.14 g/mol, XLogP of 7.79, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70129536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).