diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate

C31H48N5O11PS — CID 158842120

About diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate

diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate (PubChem CID 158842120) has the molecular formula C31H48N5O11PS and a molecular weight of 729.79 g/mol. Its IUPAC name is diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate.

Molecular Properties

• Compound Name: diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
• PubChem CID: 158842120
• Molecular Formula: C31H48N5O11PS
• Molecular Weight: 729.79 g/mol
• Exact Mass: 729.28
• IUPAC Name: diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
• SMILES: COc1ccc(S(=O)(=O)N(CC(OP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC#N)cc1.[NH4+].[NH4+]
• InChI: InChI=1S/C31H42N3O11PS.2H3N/c1-31(2,15-7-16-32)21-34(47(39,40)24-12-10-23(41-3)11-13-24)19-27(45-46(36,37)38)26(18-22-8-5-4-6-9-22)33-30(35)44-28-20-43-29-25(28)14-17-42-29;;/h4-6,8-13,25-29H,7,14-15,17-21H2,1-3H3,(H,33,35)(H2,36,37,38);2*1H3/t25?,26-,27?,28?,29?;;/m0../s1
• InChIKey: MHIBEAHPPCAOSG-YKZQMKKPSA-N
• XLogP: 3.08
• TPSA: 272.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.79
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?

The IUPAC name of diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate (CID 158842120) is diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate.

What is the SMILES notation for diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?

The canonical SMILES for diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate is COc1ccc(S(=O)(=O)N(CC(OP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC#N)cc1.[NH4+].[NH4+].

What is the InChIKey of diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?

The InChIKey is MHIBEAHPPCAOSG-YKZQMKKPSA-N. The full InChI is InChI=1S/C31H42N3O11PS.2H3N/c1-31(2,15-7-16-32)21-34(47(39,40)24-12-10-23(41-3)11-13-24)19-27(45-46(36,37)38)26(18-22-8-5-4-6-9-22)33-30(35)44-28-20-43-29-25(28)14-17-42-29;;/h4-6,8-13,25-29H,7,14-15,17-21H2,1-3H3,(H,33,35)(H2,36,37,38);2*1H3/t25?,26-,27?,28?,29?;;/m0../s1.

What are the key properties of diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate?

diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate has a molecular weight of 729.79 g/mol, XLogP of 3.08, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;[(3S)-3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-1-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate is sourced from PubChem (CID 158842120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).