tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate

C34H51N5O6S — CID 146404540

IUPACtert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C34H51N5O6S/c1-5-6-9-27(22-26-23-35-29-11-8-7-10-28(26)29)37-32(41)30-24-36-33(46-30)39-14-12-38(13-15-39)16-17-42-18-19-43-20-21-44-25-31(40)45-34(2,3)4/h7-8,10-11,23-24,27,35H,5-6,9,12-22,25H2,1-4H3,(H,37,41)
InChIKeyBDIMYRSQWXGITF-UHFFFAOYSA-N
MW657.88 g/mol
LogP4.67
Rot. Bonds19

About tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 146404540) has the molecular formula C34H51N5O6S and a molecular weight of 657.88 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate
PubChem CID146404540
Molecular FormulaC34H51N5O6S
Molecular Weight657.88 g/mol
Exact Mass657.36
IUPAC Nametert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C34H51N5O6S/c1-5-6-9-27(22-26-23-35-29-11-8-7-10-28(26)29)37-32(41)30-24-36-33(46-30)39-14-12-38(13-15-39)16-17-42-18-19-43-20-21-44-25-31(40)45-34(2,3)4/h7-8,10-11,23-24,27,35H,5-6,9,12-22,25H2,1-4H3,(H,37,41)
InChIKeyBDIMYRSQWXGITF-UHFFFAOYSA-N
XLogP4.67
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.88
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate (CID 146404540) is tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is BDIMYRSQWXGITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O6S/c1-5-6-9-27(22-26-23-35-29-11-8-7-10-28(26)29)37-32(41)30-24-36-33(46-30)39-14-12-38(13-15-39)16-17-42-18-19-43-20-21-44-25-31(40)45-34(2,3)4/h7-8,10-11,23-24,27,35H,5-6,9,12-22,25H2,1-4H3,(H,37,41).
What are the key properties of tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 657.88 g/mol, XLogP of 4.67, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 146404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).