tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C35H60N6O8 — CID 68612774

IUPACtritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)C(N)Cc2ccc(O)cc2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H60N6O8/c1-33(2,3)47-30(44)39-19-17-38(16-10-15-37-29(43)28(36)25-26-11-13-27(42)14-12-26)18-20-40(31(45)48-34(4,5)6)22-24-41(23-21-39)32(46)49-35(7,8)9/h11-14,28,42H,10,15-25,36H2,1-9H3,(H,37,43)
InChIKeyZDECCIYZEYFNGD-UHFFFAOYSA-N
MW692.90 g/mol
LogP3.80
Rot. Bonds7

About tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 68612774) has the molecular formula C35H60N6O8 and a molecular weight of 692.90 g/mol. Its IUPAC name is tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID68612774
Molecular FormulaC35H60N6O8
Molecular Weight692.90 g/mol
Exact Mass692.45
IUPAC Nametritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)C(N)Cc2ccc(O)cc2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H60N6O8/c1-33(2,3)47-30(44)39-19-17-38(16-10-15-37-29(43)28(36)25-26-11-13-27(42)14-12-26)18-20-40(31(45)48-34(4,5)6)22-24-41(23-21-39)32(46)49-35(7,8)9/h11-14,28,42H,10,15-25,36H2,1-9H3,(H,37,43)
InChIKeyZDECCIYZEYFNGD-UHFFFAOYSA-N
XLogP3.80
TPSA167.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.90
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 68612774) is tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)C(N)Cc2ccc(O)cc2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is ZDECCIYZEYFNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N6O8/c1-33(2,3)47-30(44)39-19-17-38(16-10-15-37-29(43)28(36)25-26-11-13-27(42)14-12-26)18-20-40(31(45)48-34(4,5)6)22-24-41(23-21-39)32(46)49-35(7,8)9/h11-14,28,42H,10,15-25,36H2,1-9H3,(H,37,43).
What are the key properties of tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 692.90 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 68612774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).