tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate

C41H73N7O8 — CID 24978596

IUPACtert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C41H73N7O8/c1-39(2,3)54-35(50)24-23-33(48-31-32(44-45-48)21-17-16-20-26-43-37(52)55-40(4,5)6)36(51)42-25-19-15-13-11-10-12-14-18-22-34(49)46-27-29-47(30-28-46)38(53)56-41(7,8)9/h31,33H,10-30H2,1-9H3,(H,42,51)(H,43,52)/t33-/m0/s1
InChIKeyVQVLAIRGNRYPFC-XIFFEERXSA-N
MW792.08 g/mol
LogP6.89
Rot. Bonds22

About tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24978596) has the molecular formula C41H73N7O8 and a molecular weight of 792.08 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID24978596
Molecular FormulaC41H73N7O8
Molecular Weight792.08 g/mol
Exact Mass791.55
IUPAC Nametert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C41H73N7O8/c1-39(2,3)54-35(50)24-23-33(48-31-32(44-45-48)21-17-16-20-26-43-37(52)55-40(4,5)6)36(51)42-25-19-15-13-11-10-12-14-18-22-34(49)46-27-29-47(30-28-46)38(53)56-41(7,8)9/h31,33H,10-30H2,1-9H3,(H,42,51)(H,43,52)/t33-/m0/s1
InChIKeyVQVLAIRGNRYPFC-XIFFEERXSA-N
XLogP6.89
TPSA174.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.08
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24978596) is tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)CC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is VQVLAIRGNRYPFC-XIFFEERXSA-N. The full InChI is InChI=1S/C41H73N7O8/c1-39(2,3)54-35(50)24-23-33(48-31-32(44-45-48)21-17-16-20-26-43-37(52)55-40(4,5)6)36(51)42-25-19-15-13-11-10-12-14-18-22-34(49)46-27-29-47(30-28-46)38(53)56-41(7,8)9/h31,33H,10-30H2,1-9H3,(H,42,51)(H,43,52)/t33-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 792.08 g/mol, XLogP of 6.89, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24978596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).