tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate

C37H52N4O9S — CID 67091938

About tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate

tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate (PubChem CID 67091938) has the molecular formula C37H52N4O9S and a molecular weight of 728.91 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate
• PubChem CID: 67091938
• Molecular Formula: C37H52N4O9S
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.35
• IUPAC Name: tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCC#N)c1
• InChI: InChI=1S/C37H52N4O9S/c1-36(2,3)50-35(44)40(6)27-15-12-16-28(22-27)51(45,46)41(25-37(4,5)18-10-11-19-38)23-31(42)30(21-26-13-8-7-9-14-26)39-34(43)49-32-24-48-33-29(32)17-20-47-33/h7-9,12-16,22,29-33,42H,10-11,17-18,20-21,23-25H2,1-6H3,(H,39,43)/t29-,30-,31-,32-,33+/m0/s1
• InChIKey: AGCQTFVNDMJFMT-PMUGGPHNSA-N
• XLogP: 5.23
• TPSA: 167.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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 tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate (CID 67091938) is tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCCC#N)c1.

What is the InChIKey of tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate?

The InChIKey is AGCQTFVNDMJFMT-PMUGGPHNSA-N. The full InChI is InChI=1S/C37H52N4O9S/c1-36(2,3)50-35(44)40(6)27-15-12-16-28(22-27)51(45,46)41(25-37(4,5)18-10-11-19-38)23-31(42)30(21-26-13-8-7-9-14-26)39-34(43)49-32-24-48-33-29(32)17-20-47-33/h7-9,12-16,22,29-33,42H,10-11,17-18,20-21,23-25H2,1-6H3,(H,39,43)/t29-,30-,31-,32-,33+/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate?

tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate has a molecular weight of 728.91 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 67091938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).