[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-amino-5-(methylamino)pentanoate

C53H67F2N12O8+ — CID 137471371

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 (2S)-2-amino-5-(methylamino)pentanoate
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)[C@@H](N)CCCNC)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C53H67F2N12O8/c1-6-48(36(2)68)67-51(70)66(34-60-67)43-14-12-41(13-15-43)62-23-25-63(26-24-62)42-16-18-44(19-17-42)72-29-38-28-53(74-30-38,45-20-11-40(54)27-46(45)55)32-65-35-64(33-59-65)37(3)75-52(71)61(5)49-39(9-7-22-58-49)31-73-50(69)47(56)10-8-21-57-4/h7,9,11-20,22,27,33-38,47-48,57,68H,6,8,10,21,23-26,28-32,56H2,1-5H3/q+1/t36-,37?,38+,47-,48-,53-/m0/s1
InChIKeyCFRHXTKVKYHGMN-JYEGWWSESA-N
MW1038.19 g/mol
LogP5.02
Rot. Bonds22

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-amino-5-(methylamino)pentanoate

[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-amino-5-(methylamino)pentanoate (PubChem CID 137471371) has the molecular formula C53H67F2N12O8+ and a molecular weight of 1038.19 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-amino-5-(methylamino)pentanoate.

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-amino-5-(methylamino)pentanoate
PubChem CID137471371
Molecular FormulaC53H67F2N12O8+
Molecular Weight1038.19 g/mol
Exact Mass1037.52
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-amino-5-(methylamino)pentanoate
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)[C@@H](N)CCCNC)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C53H67F2N12O8/c1-6-48(36(2)68)67-51(70)66(34-60-67)43-14-12-41(13-15-43)62-23-25-63(26-24-62)42-16-18-44(19-17-42)72-29-38-28-53(74-30-38,45-20-11-40(54)27-46(45)55)32-65-35-64(33-59-65)37(3)75-52(71)61(5)49-39(9-7-22-58-49)31-73-50(69)47(56)10-8-21-57-4/h7,9,11-20,22,27,33-38,47-48,57,68H,6,8,10,21,23-26,28-32,56H2,1-5H3/q+1/t36-,37?,38+,47-,48-,53-/m0/s1
InChIKeyCFRHXTKVKYHGMN-JYEGWWSESA-N
XLogP5.02
TPSA213.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.19
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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 (2S)-2-amino-5-(methylamino)pentanoate?
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-amino-5-(methylamino)pentanoate (CID 137471371) 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-amino-5-(methylamino)pentanoate.
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-amino-5-(methylamino)pentanoate?
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-amino-5-(methylamino)pentanoate 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)[C@@H](N)CCCNC)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=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 (2S)-2-amino-5-(methylamino)pentanoate?
The InChIKey is CFRHXTKVKYHGMN-JYEGWWSESA-N. The full InChI is InChI=1S/C53H67F2N12O8/c1-6-48(36(2)68)67-51(70)66(34-60-67)43-14-12-41(13-15-43)62-23-25-63(26-24-62)42-16-18-44(19-17-42)72-29-38-28-53(74-30-38,45-20-11-40(54)27-46(45)55)32-65-35-64(33-59-65)37(3)75-52(71)61(5)49-39(9-7-22-58-49)31-73-50(69)47(56)10-8-21-57-4/h7,9,11-20,22,27,33-38,47-48,57,68H,6,8,10,21,23-26,28-32,56H2,1-5H3/q+1/t36-,37?,38+,47-,48-,53-/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-amino-5-(methylamino)pentanoate?
[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-amino-5-(methylamino)pentanoate has a molecular weight of 1038.19 g/mol, XLogP of 5.02, 22 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-amino-5-(methylamino)pentanoate is sourced from PubChem (CID 137471371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).