[2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite

C49H58F2N11O12S- — CID 158107775

IUPAC[2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)N(C)c7ncccc7COC(=O)CN)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.O=S([O-])O[O-]
InChIInChI=1S/C49H58F2N11O8.H2O4S/c1-5-44(33(2)63)62-47(65)61(31-55-62)40-11-9-38(10-12-40)57-19-21-58(22-20-57)39-13-15-41(16-14-39)67-26-35-24-49(69-27-35,42-17-8-37(50)23-43(42)51)29-60-32-59(30-54-60)34(3)70-48(66)56(4)46-36(7-6-18-53-46)28-68-45(64)25-52;1-4-5(2)3/h6-18,23,30-35,44,63H,5,19-22,24-29,52H2,1-4H3;1H,(H,2,3)/q+1;/p-2/t33-,34?,35+,44-,49-;/m0./s1
InChIKeyILKKEQVLUJJSRH-YTNQBGARSA-L
MW1063.13 g/mol
LogP2.73
Rot. Bonds19

About [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite

[2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite (PubChem CID 158107775) has the molecular formula C49H58F2N11O12S- and a molecular weight of 1063.13 g/mol. Its IUPAC name is [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite.

Molecular Properties

Compound Name[2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite
PubChem CID158107775
Molecular FormulaC49H58F2N11O12S-
Molecular Weight1063.13 g/mol
Exact Mass1062.40
IUPAC Name[2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)N(C)c7ncccc7COC(=O)CN)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.O=S([O-])O[O-]
InChIInChI=1S/C49H58F2N11O8.H2O4S/c1-5-44(33(2)63)62-47(65)61(31-55-62)40-11-9-38(10-12-40)57-19-21-58(22-20-57)39-13-15-41(16-14-39)67-26-35-24-49(69-27-35,42-17-8-37(50)23-43(42)51)29-60-32-59(30-54-60)34(3)70-48(66)56(4)46-36(7-6-18-53-46)28-68-45(64)25-52;1-4-5(2)3/h6-18,23,30-35,44,63H,5,19-22,24-29,52H2,1-4H3;1H,(H,2,3)/q+1;/p-2/t33-,34?,35+,44-,49-;/m0./s1
InChIKeyILKKEQVLUJJSRH-YTNQBGARSA-L
XLogP2.73
TPSA273.86 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.13
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite?
The IUPAC name of [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite (CID 158107775) is [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite.
What is the SMILES notation for [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite?
The canonical SMILES for [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)N(C)c7ncccc7COC(=O)CN)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.O=S([O-])O[O-].
What is the InChIKey of [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite?
The InChIKey is ILKKEQVLUJJSRH-YTNQBGARSA-L. The full InChI is InChI=1S/C49H58F2N11O8.H2O4S/c1-5-44(33(2)63)62-47(65)61(31-55-62)40-11-9-38(10-12-40)57-19-21-58(22-20-57)39-13-15-41(16-14-39)67-26-35-24-49(69-27-35,42-17-8-37(50)23-43(42)51)29-60-32-59(30-54-60)34(3)70-48(66)56(4)46-36(7-6-18-53-46)28-68-45(64)25-52;1-4-5(2)3/h6-18,23,30-35,44,63H,5,19-22,24-29,52H2,1-4H3;1H,(H,2,3)/q+1;/p-2/t33-,34?,35+,44-,49-;/m0./s1.
What are the key properties of [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite?
[2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite has a molecular weight of 1063.13 g/mol, XLogP of 2.73, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-aminoacetate;oxido sulfite is sourced from PubChem (CID 158107775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).