tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate

C29H52N6O5S — CID 24978600

IUPACtert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1
InChIInChI=1S/C29H52N6O5S/c1-29(2,3)40-28(39)34-19-17-33(18-20-34)26(37)13-11-9-7-5-6-8-10-12-16-30-27(38)25(15-22-41-4)35-23-24(14-21-36)31-32-35/h23,25,36H,5-22H2,1-4H3,(H,30,38)/t25-/m0/s1
InChIKeyJQKCALJOSJWUJK-VWLOTQADSA-N
MW596.84 g/mol
LogP3.81
Rot. Bonds18

About tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24978600) has the molecular formula C29H52N6O5S and a molecular weight of 596.84 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID24978600
Molecular FormulaC29H52N6O5S
Molecular Weight596.84 g/mol
Exact Mass596.37
IUPAC Nametert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1
InChIInChI=1S/C29H52N6O5S/c1-29(2,3)40-28(39)34-19-17-33(18-20-34)26(37)13-11-9-7-5-6-8-10-12-16-30-27(38)25(15-22-41-4)35-23-24(14-21-36)31-32-35/h23,25,36H,5-22H2,1-4H3,(H,30,38)/t25-/m0/s1
InChIKeyJQKCALJOSJWUJK-VWLOTQADSA-N
XLogP3.81
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.84
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24978600) is tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate is CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1.
What is the InChIKey of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is JQKCALJOSJWUJK-VWLOTQADSA-N. The full InChI is InChI=1S/C29H52N6O5S/c1-29(2,3)40-28(39)34-19-17-33(18-20-34)26(37)13-11-9-7-5-6-8-10-12-16-30-27(38)25(15-22-41-4)35-23-24(14-21-36)31-32-35/h23,25,36H,5-22H2,1-4H3,(H,30,38)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 596.84 g/mol, XLogP of 3.81, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanylbutanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24978600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).