(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C29H31N3O5S — CID 68935994

IUPAC(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4cc(OCC5CC5)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H31N3O5S/c1-21(29(33)34)30-38(35,36)32-16-14-31(15-17-32)27-11-7-22(8-12-27)2-3-23-6-9-26-19-28(13-10-25(26)18-23)37-20-24-4-5-24/h6-13,18-19,21,24,30H,4-5,14-17,20H2,1H3,(H,33,34)/t21-/m1/s1
InChIKeyJENPZQNMIOFLBW-OAQYLSRUSA-N
MW533.65 g/mol
LogP3.46
Rot. Bonds8

About (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 68935994) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID68935994
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4cc(OCC5CC5)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H31N3O5S/c1-21(29(33)34)30-38(35,36)32-16-14-31(15-17-32)27-11-7-22(8-12-27)2-3-23-6-9-26-19-28(13-10-25(26)18-23)37-20-24-4-5-24/h6-13,18-19,21,24,30H,4-5,14-17,20H2,1H3,(H,33,34)/t21-/m1/s1
InChIKeyJENPZQNMIOFLBW-OAQYLSRUSA-N
XLogP3.46
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68605213
(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 25012876
2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68932451
methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 59286048
(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 87512682
4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
CID 89080279
methyl (2R)-2-[[4-[4-[2-[2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 59286024
(2R)-2-[[4-[4-[2-[4-(methoxyamino)-1,2-dihydroquinolin-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 90708108
(2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
CID 68589220
(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 87507669
methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 91245427
3-[6-(cyclobutylmethoxy)naphthalen-2-yl]prop-2-yn-1-ol
CID 65458406

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 68935994) is (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is C[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4cc(OCC5CC5)ccc4c3)cc2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is JENPZQNMIOFLBW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-21(29(33)34)30-38(35,36)32-16-14-31(15-17-32)27-11-7-22(8-12-27)2-3-23-6-9-26-19-28(13-10-25(26)18-23)37-20-24-4-5-24/h6-13,18-19,21,24,30H,4-5,14-17,20H2,1H3,(H,33,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 533.65 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 68935994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).