tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate

C34H36F2N4O5 — CID 23301600

IUPACtert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)N(c1cccc(OCc2ccccc2)c1)C(c1ccccn1)c1ccccn1
InChIInChI=1S/C34H36F2N4O5/c1-23(39-32(43)45-33(2,3)4)30(41)34(35,36)31(42)40(29(27-17-8-10-19-37-27)28-18-9-11-20-38-28)25-15-12-16-26(21-25)44-22-24-13-6-5-7-14-24/h5-21,23,29-30,41H,22H2,1-4H3,(H,39,43)
InChIKeyZJZHABUXBNPVKC-UHFFFAOYSA-N
MW618.68 g/mol
LogP6.09
Rot. Bonds11

About tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate (PubChem CID 23301600) has the molecular formula C34H36F2N4O5 and a molecular weight of 618.68 g/mol. Its IUPAC name is tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate
PubChem CID23301600
Molecular FormulaC34H36F2N4O5
Molecular Weight618.68 g/mol
Exact Mass618.27
IUPAC Nametert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)N(c1cccc(OCc2ccccc2)c1)C(c1ccccn1)c1ccccn1
InChIInChI=1S/C34H36F2N4O5/c1-23(39-32(43)45-33(2,3)4)30(41)34(35,36)31(42)40(29(27-17-8-10-19-37-27)28-18-9-11-20-38-28)25-15-12-16-26(21-25)44-22-24-13-6-5-7-14-24/h5-21,23,29-30,41H,22H2,1-4H3,(H,39,43)
InChIKeyZJZHABUXBNPVKC-UHFFFAOYSA-N
XLogP6.09
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate (CID 23301600) is tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)N(c1cccc(OCc2ccccc2)c1)C(c1ccccn1)c1ccccn1.
What is the InChIKey of tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate?
The InChIKey is ZJZHABUXBNPVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O5/c1-23(39-32(43)45-33(2,3)4)30(41)34(35,36)31(42)40(29(27-17-8-10-19-37-27)28-18-9-11-20-38-28)25-15-12-16-26(21-25)44-22-24-13-6-5-7-14-24/h5-21,23,29-30,41H,22H2,1-4H3,(H,39,43).
What are the key properties of tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate has a molecular weight of 618.68 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[N-(dipyridin-2-ylmethyl)-3-phenylmethoxyanilino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23301600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).