[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid

C22H30F2N3O6PS — CID 11577379

IUPAC[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESNCCS(=O)(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H30F2N3O6PS/c23-22(24,34(29,30)31)19-11-9-18(10-12-19)16-20(27-35(32,33)15-13-25)21(28)26-14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,20,27H,4-5,8,13-16,25H2,(H,26,28)(H2,29,30,31)/t20-/m0/s1
InChIKeyHRCNYGBCKMXBJA-FQEVSTJZSA-N
MW533.53 g/mol
LogP1.84
Rot. Bonds14

About [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11577379) has the molecular formula C22H30F2N3O6PS and a molecular weight of 533.53 g/mol. Its IUPAC name is [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11577379
Molecular FormulaC22H30F2N3O6PS
Molecular Weight533.53 g/mol
Exact Mass533.16
IUPAC Name[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
SMILESNCCS(=O)(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H30F2N3O6PS/c23-22(24,34(29,30)31)19-11-9-18(10-12-19)16-20(27-35(32,33)15-13-25)21(28)26-14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,20,27H,4-5,8,13-16,25H2,(H,26,28)(H2,29,30,31)/t20-/m0/s1
InChIKeyHRCNYGBCKMXBJA-FQEVSTJZSA-N
XLogP1.84
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 51.84
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

(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
CID 68768747
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
[[4-[(2S)-2-(benzenesulfonamido)-3-[3-(3-chlorophenoxy)propylamino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635751
butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid
CID 87567663
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
CID 87567662
[[4-[(2S)-2-(benzenesulfonamido)-3-[[3-(4-chloroanilino)-3-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 11635829
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87567653
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245

Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid (CID 11577379) is [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid is NCCS(=O)(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCCCCc1ccccc1.
What is the InChIKey of [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is HRCNYGBCKMXBJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30F2N3O6PS/c23-22(24,34(29,30)31)19-11-9-18(10-12-19)16-20(27-35(32,33)15-13-25)21(28)26-14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,20,27H,4-5,8,13-16,25H2,(H,26,28)(H2,29,30,31)/t20-/m0/s1.
What are the key properties of [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 533.53 g/mol, XLogP of 1.84, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11577379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).