(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C28H29N3O4S — CID 68605213

IUPAC(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC/C=C/c1cccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C28H29N3O4S/c1-3-5-24-6-4-7-25-13-10-23(20-27(24)25)9-8-22-11-14-26(15-12-22)30-16-18-31(19-17-30)36(34,35)29-21(2)28(32)33/h3-7,10-15,20-21,29H,16-19H2,1-2H3,(H,32,33)/b5-3+/t21-/m1/s1
InChIKeyBPVLXAHQJCVDGG-LAEWNIMASA-N
MW503.62 g/mol
LogP3.70
Rot. Bonds6

About (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 68605213) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID68605213
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC/C=C/c1cccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)cc12
InChIInChI=1S/C28H29N3O4S/c1-3-5-24-6-4-7-25-13-10-23(20-27(24)25)9-8-22-11-14-26(15-12-22)30-16-18-31(19-17-30)36(34,35)29-21(2)28(32)33/h3-7,10-15,20-21,29H,16-19H2,1-2H3,(H,32,33)/b5-3+/t21-/m1/s1
InChIKeyBPVLXAHQJCVDGG-LAEWNIMASA-N
XLogP3.70
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 25012876
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CID 68935994
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
4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
CID 89080279
(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid
CID 68587072
methyl (2R)-2-[[4-[4-[2-[4-(benzylamino)-2H-chromen-6-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 91245427
(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
(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 25012553
(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
2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 68588495
(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 87507669

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 68605213) is (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is C/C=C/c1cccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)cc12.
What is the InChIKey of (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is BPVLXAHQJCVDGG-LAEWNIMASA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-3-5-24-6-4-7-25-13-10-23(20-27(24)25)9-8-22-11-14-26(15-12-22)30-16-18-31(19-17-30)36(34,35)29-21(2)28(32)33/h3-7,10-15,20-21,29H,16-19H2,1-2H3,(H,32,33)/b5-3+/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 503.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 68605213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).