sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate

C45H55F2N9NaO12S- — CID 140959760

About sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate

sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate (PubChem CID 140959760) has the molecular formula C45H55F2N9NaO12S- and a molecular weight of 1007.04 g/mol. Its IUPAC name is sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate.

Molecular Properties

• Compound Name: sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate
• PubChem CID: 140959760
• Molecular Formula: C45H55F2N9NaO12S-
• Molecular Weight: 1007.04 g/mol
• Exact Mass: 1006.36
• IUPAC Name: sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate
• SMILES: O=S(=O)([O-])O.[CH2-]CCC(OC(=O)CNC)OC(=O)OC(C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.[Na+]
• InChI: InChI=1S/C45H54F2N9O8.Na.H2O4S/c1-5-7-42(63-41(57)24-48-4)64-44(59)62-31(3)40(6-2)56-43(58)55(30-51-56)36-11-9-34(10-12-36)52-18-20-53(21-19-52)35-13-15-37(16-14-35)60-25-32-23-45(61-26-32,27-54-29-49-28-50-54)38-17-8-33(46)22-39(38)47;;1-5(2,3)4/h8-17,22,28-32,40,42,48H,1,5-7,18-21,23-27H2,2-4H3;;(H2,1,2,3,4)/q-1;+1;/p-1/t31?,32-,40+,42?,45+;;/m1../s1
• InChIKey: KRCISICKPXMGHA-SYNUMPHGSA-M
• XLogP: 1.45
• TPSA: 246.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.04
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate?

The IUPAC name of sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate (CID 140959760) is sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate.

What is the SMILES notation for sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate?

The canonical SMILES for sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate is O=S(=O)([O-])O.[CH2-]CCC(OC(=O)CNC)OC(=O)OC(C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.[Na+].

What is the InChIKey of sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate?

The InChIKey is KRCISICKPXMGHA-SYNUMPHGSA-M. The full InChI is InChI=1S/C45H54F2N9O8.Na.H2O4S/c1-5-7-42(63-41(57)24-48-4)64-44(59)62-31(3)40(6-2)56-43(58)55(30-51-56)36-11-9-34(10-12-36)52-18-20-53(21-19-52)35-13-15-37(16-14-35)60-25-32-23-45(61-26-32,27-54-29-49-28-50-54)38-17-8-33(46)22-39(38)47;;1-5(2,3)4/h8-17,22,28-32,40,42,48H,1,5-7,18-21,23-27H2,2-4H3;;(H2,1,2,3,4)/q-1;+1;/p-1/t31?,32-,40+,42?,45+;;/m1../s1.

What are the key properties of sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate?

sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate has a molecular weight of 1007.04 g/mol, XLogP of 1.45, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxybutyl 2-(methylamino)acetate;hydrogen sulfate is sourced from PubChem (CID 140959760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).