[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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride

C52H65ClF2N12O9 — CID 158546113

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride

[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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride (PubChem CID 158546113) has the molecular formula C52H65ClF2N12O9 and a molecular weight of 1075.62 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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride.

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride
• PubChem CID: 158546113
• Molecular Formula: C52H65ClF2N12O9
• Molecular Weight: 1075.62 g/mol
• Exact Mass: 1074.47
• 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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride
• SMILES: C.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)[C@@H](N)CC(N)=O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.[Cl-]
• InChI: InChI=1S/C51H60F2N12O9.CH4.ClH/c1-5-45(33(2)66)65-49(69)64(31-58-65)40-11-9-38(10-12-40)60-19-21-61(22-20-60)39-13-15-41(16-14-39)71-26-35-25-51(73-27-35,42-17-8-37(52)23-43(42)53)29-63-32-62(30-57-63)34(3)74-50(70)59(4)47-36(7-6-18-56-47)28-72-48(68)44(54)24-46(55)67;;/h6-18,23,30-35,44-45,66H,5,19-22,24-29,54H2,1-4H3,(H-,55,67);1H4;1H/t33-,34?,35+,44-,45-,51-;;/m0../s1
• InChIKey: ADVDHXZPIMNKOE-XHWITEIOSA-N
• XLogP: 1.54
• TPSA: 244.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.62
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride?

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride (CID 158546113) 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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride.

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride?

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride is C.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)[C@@H](N)CC(N)=O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.[Cl-].

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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride?

The InChIKey is ADVDHXZPIMNKOE-XHWITEIOSA-N. The full InChI is InChI=1S/C51H60F2N12O9.CH4.ClH/c1-5-45(33(2)66)65-49(69)64(31-58-65)40-11-9-38(10-12-40)60-19-21-61(22-20-60)39-13-15-41(16-14-39)71-26-35-25-51(73-27-35,42-17-8-37(52)23-43(42)53)29-63-32-62(30-57-63)34(3)74-50(70)59(4)47-36(7-6-18-56-47)28-72-48(68)44(54)24-46(55)67;;/h6-18,23,30-35,44-45,66H,5,19-22,24-29,54H2,1-4H3,(H-,55,67);1H4;1H/t33-,34?,35+,44-,45-,51-;;/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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride?

[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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride has a molecular weight of 1075.62 g/mol, XLogP of 1.54, 20 rotatable bonds, 3 hydrogen bond donors, and 18 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 (2S)-2,4-diamino-4-oxobutanoate;methane;chloride is sourced from PubChem (CID 158546113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).