tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate

C42H74N6O8 — CID 160727077

IUPACtert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(=O)CCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C42H74N6O8/c1-40(2,3)54-37(51)26-25-34(48-32-33(44-45-48)22-18-17-21-27-43-38(52)55-41(4,5)6)35(49)23-19-15-13-11-10-12-14-16-20-24-36(50)46-28-30-47(31-29-46)39(53)56-42(7,8)9/h32,34H,10-31H2,1-9H3,(H,43,52)/t34-/m0/s1
InChIKeyRTVSGFRHUUENFG-UMSFTDKQSA-N
MW791.09 g/mol
LogP8.12
Rot. Bonds23

About tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate

tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate (PubChem CID 160727077) has the molecular formula C42H74N6O8 and a molecular weight of 791.09 g/mol. Its IUPAC name is tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate
PubChem CID160727077
Molecular FormulaC42H74N6O8
Molecular Weight791.09 g/mol
Exact Mass790.56
IUPAC Nametert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(=O)CCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C42H74N6O8/c1-40(2,3)54-37(51)26-25-34(48-32-33(44-45-48)22-18-17-21-27-43-38(52)55-41(4,5)6)35(49)23-19-15-13-11-10-12-14-16-20-24-36(50)46-28-30-47(31-29-46)39(53)56-42(7,8)9/h32,34H,10-31H2,1-9H3,(H,43,52)/t34-/m0/s1
InChIKeyRTVSGFRHUUENFG-UMSFTDKQSA-N
XLogP8.12
TPSA162.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 58.12
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
CID 88887066
tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 140541159
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
CID 143444355
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CID 73231149
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate (CID 160727077) is tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)CC[C@@H](C(=O)CCCCCCCCCCCC(=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-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate?
The InChIKey is RTVSGFRHUUENFG-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H74N6O8/c1-40(2,3)54-37(51)26-25-34(48-32-33(44-45-48)22-18-17-21-27-43-38(52)55-41(4,5)6)35(49)23-19-15-13-11-10-12-14-16-20-24-36(50)46-28-30-47(31-29-46)39(53)56-42(7,8)9/h32,34H,10-31H2,1-9H3,(H,43,52)/t34-/m0/s1.
What are the key properties of tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate has a molecular weight of 791.09 g/mol, XLogP of 8.12, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 160727077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).