tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate

C57H104N8O14 — CID 11804328

IUPACtritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate
SMILESCCOC(=O)CCCCN1CCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCCCN(C(=O)CCCC(=O)N2CCCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C57H104N8O14/c1-17-74-47(68)29-18-19-30-58-39-40-61(50(71)77-55(8,9)10)37-25-35-59(48(69)75-53(2,3)4)31-20-22-33-63(43-58)45(66)27-24-28-46(67)64-34-23-21-32-60(49(70)76-54(5,6)7)36-26-38-62(51(72)78-56(11,12)13)41-42-65(44-64)52(73)79-57(14,15)16/h17-44H2,1-16H3
InChIKeyGYNIVMBUZVTMMD-UHFFFAOYSA-N
MW1125.50 g/mol
LogP9.32
Rot. Bonds10

About tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate

tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate (PubChem CID 11804328) has the molecular formula C57H104N8O14 and a molecular weight of 1125.50 g/mol. Its IUPAC name is tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate
PubChem CID11804328
Molecular FormulaC57H104N8O14
Molecular Weight1125.50 g/mol
Exact Mass1124.77
IUPAC Nametritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate
SMILESCCOC(=O)CCCCN1CCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCCCN(C(=O)CCCC(=O)N2CCCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C57H104N8O14/c1-17-74-47(68)29-18-19-30-58-39-40-61(50(71)77-55(8,9)10)37-25-35-59(48(69)75-53(2,3)4)31-20-22-33-63(43-58)45(66)27-24-28-46(67)64-34-23-21-32-60(49(70)76-54(5,6)7)36-26-38-62(51(72)78-56(11,12)13)41-42-65(44-64)52(73)79-57(14,15)16/h17-44H2,1-16H3
InChIKeyGYNIVMBUZVTMMD-UHFFFAOYSA-N
XLogP9.32
TPSA217.86 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.50
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate?
The IUPAC name of tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate (CID 11804328) is tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate.
What is the SMILES notation for tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate?
The canonical SMILES for tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate is CCOC(=O)CCCCN1CCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCCCN(C(=O)CCCC(=O)N2CCCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate?
The InChIKey is GYNIVMBUZVTMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104N8O14/c1-17-74-47(68)29-18-19-30-58-39-40-61(50(71)77-55(8,9)10)37-25-35-59(48(69)75-53(2,3)4)31-20-22-33-63(43-58)45(66)27-24-28-46(67)64-34-23-21-32-60(49(70)76-54(5,6)7)36-26-38-62(51(72)78-56(11,12)13)41-42-65(44-64)52(73)79-57(14,15)16/h17-44H2,1-16H3.
What are the key properties of tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate?
tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate has a molecular weight of 1125.50 g/mol, XLogP of 9.32, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 1-[5-[3-(5-ethoxy-5-oxopentyl)-6,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3,6,10-tetrazacyclotetradec-1-yl]-5-oxopentanoyl]-1,3,6,10-tetrazacyclotetradecane-3,6,10-tricarboxylate is sourced from PubChem (CID 11804328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).