(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C30H32N4O6S — CID 25012553

IUPAC(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC#Cc1cc(-c2ccc3cccc(C(=O)N4CCOCC4)c3c2)ccc1N1CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC1
InChIInChI=1S/C30H32N4O6S/c1-3-22-19-24(9-10-28(22)32-11-13-34(14-12-32)41(38,39)31-21(2)30(36)37)25-8-7-23-5-4-6-26(27(23)20-25)29(35)33-15-17-40-18-16-33/h1,4-10,19-21,31H,11-18H2,2H3,(H,36,37)/t21-/m1/s1
InChIKeyDGKNAHOXEYAUHO-OAQYLSRUSA-N
MW576.68 g/mol
LogP2.39
Rot. Bonds7

About (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 25012553) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID25012553
Molecular FormulaC30H32N4O6S
Molecular Weight576.68 g/mol
Exact Mass576.20
IUPAC Name(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC#Cc1cc(-c2ccc3cccc(C(=O)N4CCOCC4)c3c2)ccc1N1CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC1
InChIInChI=1S/C30H32N4O6S/c1-3-22-19-24(9-10-28(22)32-11-13-34(14-12-32)41(38,39)31-21(2)30(36)37)25-8-7-23-5-4-6-26(27(23)20-25)29(35)33-15-17-40-18-16-33/h1,4-10,19-21,31H,11-18H2,2H3,(H,36,37)/t21-/m1/s1
InChIKeyDGKNAHOXEYAUHO-OAQYLSRUSA-N
XLogP2.39
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 25012553) is (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is C#Cc1cc(-c2ccc3cccc(C(=O)N4CCOCC4)c3c2)ccc1N1CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is DGKNAHOXEYAUHO-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-3-22-19-24(9-10-28(22)32-11-13-34(14-12-32)41(38,39)31-21(2)30(36)37)25-8-7-23-5-4-6-26(27(23)20-25)29(35)33-15-17-40-18-16-33/h1,4-10,19-21,31H,11-18H2,2H3,(H,36,37)/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 576.68 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-ethynyl-4-[8-(morpholine-4-carbonyl)naphthalen-2-yl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 25012553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).