difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid

C25H28F2N3O6PS — CID 87567653

IUPACdifluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
SMILESO=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccccn1
InChIInChI=1S/C25H28F2N3O6PS/c26-25(27)37(32,33)36-21-14-12-20(13-15-21)18-22(30-38(34,35)23-11-5-7-16-28-23)24(31)29-17-6-4-10-19-8-2-1-3-9-19/h1-3,5,7-9,11-16,22,25,30H,4,6,10,17-18H2,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeySTWSYZYNCZESOJ-QFIPXVFZSA-N
MW567.55 g/mol
LogP3.90
Rot. Bonds14

About difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid

difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid (PubChem CID 87567653) has the molecular formula C25H28F2N3O6PS and a molecular weight of 567.55 g/mol. Its IUPAC name is difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid.

Molecular Properties

Compound Namedifluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
PubChem CID87567653
Molecular FormulaC25H28F2N3O6PS
Molecular Weight567.55 g/mol
Exact Mass567.14
IUPAC Namedifluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
SMILESO=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccccn1
InChIInChI=1S/C25H28F2N3O6PS/c26-25(27)37(32,33)36-21-14-12-20(13-15-21)18-22(30-38(34,35)23-11-5-7-16-28-23)24(31)29-17-6-4-10-19-8-2-1-3-9-19/h1-3,5,7-9,11-16,22,25,30H,4,6,10,17-18H2,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeySTWSYZYNCZESOJ-QFIPXVFZSA-N
XLogP3.90
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
CID 68768747
[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87568398
[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87567045
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220
(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55935368
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852

Frequently Asked Questions

What is the IUPAC name of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid?
The IUPAC name of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid (CID 87567653) is difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid.
What is the SMILES notation for difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid?
The canonical SMILES for difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid is O=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)c1ccccn1.
What is the InChIKey of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid?
The InChIKey is STWSYZYNCZESOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28F2N3O6PS/c26-25(27)37(32,33)36-21-14-12-20(13-15-21)18-22(30-38(34,35)23-11-5-7-16-28-23)24(31)29-17-6-4-10-19-8-2-1-3-9-19/h1-3,5,7-9,11-16,22,25,30H,4,6,10,17-18H2,(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid?
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid has a molecular weight of 567.55 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid is sourced from PubChem (CID 87567653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).