[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid

C43H42F2N4O7P2 — CID 21145371

IUPAC[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid
SMILESCO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIInChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42-/m0/s1
InChIKeyUSHZWXCUJLENMD-PYLAIEKPSA-N
MW826.77 g/mol
LogP8.64
Rot. Bonds14

About [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid

[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid (PubChem CID 21145371) has the molecular formula C43H42F2N4O7P2 and a molecular weight of 826.77 g/mol. Its IUPAC name is [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid.

Molecular Properties

Compound Name[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid
PubChem CID21145371
Molecular FormulaC43H42F2N4O7P2
Molecular Weight826.77 g/mol
Exact Mass826.25
IUPAC Name[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid
SMILESCO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIInChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42-/m0/s1
InChIKeyUSHZWXCUJLENMD-PYLAIEKPSA-N
XLogP8.64
TPSA167.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.77
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid?
The IUPAC name of [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid (CID 21145371) is [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid.
What is the SMILES notation for [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid?
The canonical SMILES for [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid is CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1.
What is the InChIKey of [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid?
The InChIKey is USHZWXCUJLENMD-PYLAIEKPSA-N. The full InChI is InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42-/m0/s1.
What are the key properties of [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid?
[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid has a molecular weight of 826.77 g/mol, XLogP of 8.64, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid is sourced from PubChem (CID 21145371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).