methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate

C29H30ClN5O5S — CID 59286024

IUPACmethyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccnc(C(=O)NCc4ccc(Cl)cc4)c3)cc2)CC1
InChIInChI=1S/C29H30ClN5O5S/c1-21(29(37)40-2)33-41(38,39)35-17-15-34(16-18-35)26-11-7-22(8-12-26)3-4-23-13-14-31-27(19-23)28(36)32-20-24-5-9-25(30)10-6-24/h5-14,19,21,33H,15-18,20H2,1-2H3,(H,32,36)/t21-/m1/s1
InChIKeyWDVDLDKQNYYHOS-OAQYLSRUSA-N
MW596.11 g/mol
LogP2.58
Rot. Bonds8

About methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate

methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate (PubChem CID 59286024) has the molecular formula C29H30ClN5O5S and a molecular weight of 596.11 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
PubChem CID59286024
Molecular FormulaC29H30ClN5O5S
Molecular Weight596.11 g/mol
Exact Mass595.17
IUPAC Namemethyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccnc(C(=O)NCc4ccc(Cl)cc4)c3)cc2)CC1
InChIInChI=1S/C29H30ClN5O5S/c1-21(29(37)40-2)33-41(38,39)35-17-15-34(16-18-35)26-11-7-22(8-12-26)3-4-23-13-14-31-27(19-23)28(36)32-20-24-5-9-25(30)10-6-24/h5-14,19,21,33H,15-18,20H2,1-2H3,(H,32,36)/t21-/m1/s1
InChIKeyWDVDLDKQNYYHOS-OAQYLSRUSA-N
XLogP2.58
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.11
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 68588894
methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 59286048
2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 68588495
methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 91245427
methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
CID 59286005
(2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
CID 68588871
(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68935994
N-[(4-chlorophenyl)methyl]-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109211807
(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 68589408
N-[(4-chlorophenyl)methyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161103
4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
CID 89080279
N-[(4-chlorophenyl)methyl]-4-(2-methylpropylamino)pyridine-2-carboxamide
CID 109203069

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate (CID 59286024) is methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate is COC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccnc(C(=O)NCc4ccc(Cl)cc4)c3)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?
The InChIKey is WDVDLDKQNYYHOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30ClN5O5S/c1-21(29(37)40-2)33-41(38,39)35-17-15-34(16-18-35)26-11-7-22(8-12-26)3-4-23-13-14-31-27(19-23)28(36)32-20-24-5-9-25(30)10-6-24/h5-14,19,21,33H,15-18,20H2,1-2H3,(H,32,36)/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?
methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate has a molecular weight of 596.11 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate is sourced from PubChem (CID 59286024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).