[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C28H29F4N3O11P2S — CID 59875046

IUPAC[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29F4N3O11P2S/c29-27(30,47(39,40)41)19-10-6-17(7-11-19)14-22(25(33)37)35-26(38)23(34-24(36)16-49(45,46)21-4-2-1-3-5-21)15-18-8-12-20(13-9-18)28(31,32)48(42,43)44/h1-13,22-23H,14-16H2,(H2,33,37)(H,34,36)(H,35,38)(H2,39,40,41)(H2,42,43,44)
InChIKeyVTKIXLDQOIEHEW-UHFFFAOYSA-N
MW753.56 g/mol
LogP1.85
Rot. Bonds15

About [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 59875046) has the molecular formula C28H29F4N3O11P2S and a molecular weight of 753.56 g/mol. Its IUPAC name is [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID59875046
Molecular FormulaC28H29F4N3O11P2S
Molecular Weight753.56 g/mol
Exact Mass753.09
IUPAC Name[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29F4N3O11P2S/c29-27(30,47(39,40)41)19-10-6-17(7-11-19)14-22(25(33)37)35-26(38)23(34-24(36)16-49(45,46)21-4-2-1-3-5-21)15-18-8-12-20(13-9-18)28(31,32)48(42,43)44/h1-13,22-23H,14-16H2,(H2,33,37)(H,34,36)(H,35,38)(H2,39,40,41)(H2,42,43,44)
InChIKeyVTKIXLDQOIEHEW-UHFFFAOYSA-N
XLogP1.85
TPSA250.49 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.56
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59875004
5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 18715491
2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid
CID 18715479
[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875014
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
4-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10096061
2-[[3-[4-[carboxy(difluoro)methyl]phenyl]-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 18715474
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470673
[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635751

Frequently Asked Questions

What is the IUPAC name of [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 59875046) is [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VTKIXLDQOIEHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O11P2S/c29-27(30,47(39,40)41)19-10-6-17(7-11-19)14-22(25(33)37)35-26(38)23(34-24(36)16-49(45,46)21-4-2-1-3-5-21)15-18-8-12-20(13-9-18)28(31,32)48(42,43)44/h1-13,22-23H,14-16H2,(H2,33,37)(H,34,36)(H,35,38)(H2,39,40,41)(H2,42,43,44).
What are the key properties of [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 753.56 g/mol, XLogP of 1.85, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 59875046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).