tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate

C41H65N7O7 — CID 159502237

IUPACtert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
SMILES[H]/N=c1\n(CCCCCCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccn1CCCOc1ccc(C2=NCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H65N7O7/c1-39(2,3)53-36(49)44-33(45-37(50)54-40(4,5)6)19-15-13-11-10-12-14-16-25-46-28-29-47(35(46)42)26-18-30-52-32-22-20-31(21-23-32)34-43-24-17-27-48(34)38(51)55-41(7,8)9/h20-23,28-29,42H,10-19,24-27,30H2,1-9H3,(H,44,45,49,50)/b42-35+
InChIKeyLZNNTWALOINADO-CSOVRXNHSA-N
MW768.01 g/mol
LogP8.60
Rot. Bonds16

About tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate

tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate (PubChem CID 159502237) has the molecular formula C41H65N7O7 and a molecular weight of 768.01 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
PubChem CID159502237
Molecular FormulaC41H65N7O7
Molecular Weight768.01 g/mol
Exact Mass767.49
IUPAC Nametert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
SMILES[H]/N=c1\n(CCCCCCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccn1CCCOc1ccc(C2=NCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H65N7O7/c1-39(2,3)53-36(49)44-33(45-37(50)54-40(4,5)6)19-15-13-11-10-12-14-16-25-46-28-29-47(35(46)42)26-18-30-52-32-22-20-31(21-23-32)34-43-24-17-27-48(34)38(51)55-41(7,8)9/h20-23,28-29,42H,10-19,24-27,30H2,1-9H3,(H,44,45,49,50)/b42-35+
InChIKeyLZNNTWALOINADO-CSOVRXNHSA-N
XLogP8.60
TPSA161.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.01
LogP ≤ 58.60
H-Bond Donors ≤ 52
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate (CID 159502237) is tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate is [H]/N=c1\n(CCCCCCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccn1CCCOc1ccc(C2=NCCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The InChIKey is LZNNTWALOINADO-CSOVRXNHSA-N. The full InChI is InChI=1S/C41H65N7O7/c1-39(2,3)53-36(49)44-33(45-37(50)54-40(4,5)6)19-15-13-11-10-12-14-16-25-46-28-29-47(35(46)42)26-18-30-52-32-22-20-31(21-23-32)34-43-24-17-27-48(34)38(51)55-41(7,8)9/h20-23,28-29,42H,10-19,24-27,30H2,1-9H3,(H,44,45,49,50)/b42-35+.
What are the key properties of tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate has a molecular weight of 768.01 g/mol, XLogP of 8.60, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate is sourced from PubChem (CID 159502237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).