ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C41H56N4O8 — CID 102016323

IUPACditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C41H56N4O8/c1-38(2,3)51-35(47)18-21-41(22-19-36(48)52-39(4,5)6,23-20-37(49)53-40(7,8)9)45-34(46)17-14-26-50-29-27-32(30-15-10-12-24-42-30)44-33(28-29)31-16-11-13-25-43-31/h10-13,15-16,24-25,27-28H,14,17-23,26H2,1-9H3,(H,45,46)
InChIKeyRHOATYMJSGETLZ-UHFFFAOYSA-N
MW732.92 g/mol
LogP7.59
Rot. Bonds17

About ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 102016323) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID102016323
Molecular FormulaC41H56N4O8
Molecular Weight732.92 g/mol
Exact Mass732.41
IUPAC Nameditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C41H56N4O8/c1-38(2,3)51-35(47)18-21-41(22-19-36(48)52-39(4,5)6,23-20-37(49)53-40(7,8)9)45-34(46)17-14-26-50-29-27-32(30-15-10-12-24-42-30)44-33(28-29)31-16-11-13-25-43-31/h10-13,15-16,24-25,27-28H,14,17-23,26H2,1-9H3,(H,45,46)
InChIKeyRHOATYMJSGETLZ-UHFFFAOYSA-N
XLogP7.59
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 57.59
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'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 102016323) is ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.
What is the InChIKey of ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is RHOATYMJSGETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-38(2,3)51-35(47)18-21-41(22-19-36(48)52-39(4,5)6,23-20-37(49)53-40(7,8)9)45-34(46)17-14-26-50-29-27-32(30-15-10-12-24-42-30)44-33(28-29)31-16-11-13-25-43-31/h10-13,15-16,24-25,27-28H,14,17-23,26H2,1-9H3,(H,45,46).
What are the key properties of ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 732.92 g/mol, XLogP of 7.59, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 102016323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).