[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid

C21H30F2N3O7P — CID 149354226

IUPAC[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(=O)CC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC(CCCCNC(C)=O)C(N)=O
InChIInChI=1S/C21H30F2N3O7P/c1-13(27)11-16(12-15-6-8-17(9-7-15)21(22,23)34(31,32)33)20(30)26-18(19(24)29)5-3-4-10-25-14(2)28/h6-9,16,18H,3-5,10-12H2,1-2H3,(H2,24,29)(H,25,28)(H,26,30)(H2,31,32,33)
InChIKeyYGPUFNQIKKZCSF-UHFFFAOYSA-N
MW505.46 g/mol
LogP1.33
Rot. Bonds14

About [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 149354226) has the molecular formula C21H30F2N3O7P and a molecular weight of 505.46 g/mol. Its IUPAC name is [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID149354226
Molecular FormulaC21H30F2N3O7P
Molecular Weight505.46 g/mol
Exact Mass505.18
IUPAC Name[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(=O)CC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC(CCCCNC(C)=O)C(N)=O
InChIInChI=1S/C21H30F2N3O7P/c1-13(27)11-16(12-15-6-8-17(9-7-15)21(22,23)34(31,32)33)20(30)26-18(19(24)29)5-3-4-10-25-14(2)28/h6-9,16,18H,3-5,10-12H2,1-2H3,(H2,24,29)(H,25,28)(H,26,30)(H2,31,32,33)
InChIKeyYGPUFNQIKKZCSF-UHFFFAOYSA-N
XLogP1.33
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[4-[2-[[8-[(4-ethylbenzoyl)amino]-3-oxooctan-4-yl]carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 162046330
[[4-[2-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]carbamoyl]-5-[[2-(3,4-dihydroxyphenyl)acetyl]amino]-4-oxo-6-phenylhexyl]phenyl]-difluoromethyl]phosphonic acid
CID 159394462
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
(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
CID 70293680
[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
CID 67121678
[[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
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide
CID 102143977
(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide
CID 70694356
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
CID 162151964
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
CID 162094335

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid (CID 149354226) is [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid is CC(=O)CC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC(CCCCNC(C)=O)C(N)=O.
What is the InChIKey of [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is YGPUFNQIKKZCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N3O7P/c1-13(27)11-16(12-15-6-8-17(9-7-15)21(22,23)34(31,32)33)20(30)26-18(19(24)29)5-3-4-10-25-14(2)28/h6-9,16,18H,3-5,10-12H2,1-2H3,(H2,24,29)(H,25,28)(H,26,30)(H2,31,32,33).
What are the key properties of [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 505.46 g/mol, XLogP of 1.33, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 149354226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).