tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate

C35H47N5O8 — CID 166554991

IUPACtert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate
SMILESCCc1c(-c2ccc(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)nc2)cnc(NC(=O)OC(C)(C)C)c1-c1ccc(O)cc1
InChIInChI=1S/C35H47N5O8/c1-8-26-27(22-38-31(40-33(44)48-35(5,6)7)30(26)23-9-12-25(41)13-10-23)24-11-14-28(37-21-24)39-29(42)15-17-45-19-20-46-18-16-36-32(43)47-34(2,3)4/h9-14,21-22,41H,8,15-20H2,1-7H3,(H,36,43)(H,37,39,42)(H,38,40,44)
InChIKeySYSTYYKBNOHVMZ-UHFFFAOYSA-N
MW665.79 g/mol
LogP6.31
Rot. Bonds14

About tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate

tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 166554991) has the molecular formula C35H47N5O8 and a molecular weight of 665.79 g/mol. Its IUPAC name is tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate
PubChem CID166554991
Molecular FormulaC35H47N5O8
Molecular Weight665.79 g/mol
Exact Mass665.34
IUPAC Nametert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate
SMILESCCc1c(-c2ccc(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)nc2)cnc(NC(=O)OC(C)(C)C)c1-c1ccc(O)cc1
InChIInChI=1S/C35H47N5O8/c1-8-26-27(22-38-31(40-33(44)48-35(5,6)7)30(26)23-9-12-25(41)13-10-23)24-11-14-28(37-21-24)39-29(42)15-17-45-19-20-46-18-16-36-32(43)47-34(2,3)4/h9-14,21-22,41H,8,15-20H2,1-7H3,(H,36,43)(H,37,39,42)(H,38,40,44)
InChIKeySYSTYYKBNOHVMZ-UHFFFAOYSA-N
XLogP6.31
TPSA170.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate (CID 166554991) is tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate is CCc1c(-c2ccc(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)nc2)cnc(NC(=O)OC(C)(C)C)c1-c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is SYSTYYKBNOHVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O8/c1-8-26-27(22-38-31(40-33(44)48-35(5,6)7)30(26)23-9-12-25(41)13-10-23)24-11-14-28(37-21-24)39-29(42)15-17-45-19-20-46-18-16-36-32(43)47-34(2,3)4/h9-14,21-22,41H,8,15-20H2,1-7H3,(H,36,43)(H,37,39,42)(H,38,40,44).
What are the key properties of tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 665.79 g/mol, XLogP of 6.31, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethyl-3-(4-hydroxyphenyl)-5-[6-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]-3-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 166554991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).