tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate

C36H46N6O10 — CID 160549501

IUPACtert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate
SMILESCC(C)(C)OC(=O)N=c1n(CCCNC(=O)OC(C)(C)C)ccn1-c1ccc(OC[C@H](ON2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C36H46N6O10/c1-34(2,3)49-30(45)26(52-42-28(43)24-13-10-11-14-25(24)29(42)44)22-48-23-15-16-27(38-21-23)41-20-19-40(31(41)39-33(47)51-36(7,8)9)18-12-17-37-32(46)50-35(4,5)6/h10-11,13-16,19-21,26H,12,17-18,22H2,1-9H3,(H,37,46)/t26-/m0/s1
InChIKeyQXWIFITWXKLOBG-SANMLTNESA-N
MW722.80 g/mol
LogP4.74
Rot. Bonds11

About tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate

tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate (PubChem CID 160549501) has the molecular formula C36H46N6O10 and a molecular weight of 722.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate
PubChem CID160549501
Molecular FormulaC36H46N6O10
Molecular Weight722.80 g/mol
Exact Mass722.33
IUPAC Nametert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate
SMILESCC(C)(C)OC(=O)N=c1n(CCCNC(=O)OC(C)(C)C)ccn1-c1ccc(OC[C@H](ON2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C36H46N6O10/c1-34(2,3)49-30(45)26(52-42-28(43)24-13-10-11-14-25(24)29(42)44)22-48-23-15-16-27(38-21-23)41-20-19-40(31(41)39-33(47)51-36(7,8)9)18-12-17-37-32(46)50-35(4,5)6/h10-11,13-16,19-21,26H,12,17-18,22H2,1-9H3,(H,37,46)/t26-/m0/s1
InChIKeyQXWIFITWXKLOBG-SANMLTNESA-N
XLogP4.74
TPSA181.88 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate (CID 160549501) is tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate is CC(C)(C)OC(=O)N=c1n(CCCNC(=O)OC(C)(C)C)ccn1-c1ccc(OC[C@H](ON2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate?
The InChIKey is QXWIFITWXKLOBG-SANMLTNESA-N. The full InChI is InChI=1S/C36H46N6O10/c1-34(2,3)49-30(45)26(52-42-28(43)24-13-10-11-14-25(24)29(42)44)22-48-23-15-16-27(38-21-23)41-20-19-40(31(41)39-33(47)51-36(7,8)9)18-12-17-37-32(46)50-35(4,5)6/h10-11,13-16,19-21,26H,12,17-18,22H2,1-9H3,(H,37,46)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate?
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate has a molecular weight of 722.80 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate is sourced from PubChem (CID 160549501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).