tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C56H101N11O12 — CID 53388012

IUPACtritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCCCCCCCc1nc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C56H101N11O12/c1-20-21-22-23-24-25-42-57-43(60-26-30-62(45(68)74-51(2,3)4)34-38-66(49(72)78-55(14,15)16)39-35-63(31-27-60)46(69)75-52(5,6)7)59-44(58-42)61-28-32-64(47(70)76-53(8,9)10)36-40-67(50(73)79-56(17,18)19)41-37-65(33-29-61)48(71)77-54(11,12)13/h20-41H2,1-19H3
InChIKeyCHFMLQCDRBVYSI-UHFFFAOYSA-N
MW1120.49 g/mol
LogP9.45
Rot. Bonds8

About tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 53388012) has the molecular formula C56H101N11O12 and a molecular weight of 1120.49 g/mol. Its IUPAC name is tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID53388012
Molecular FormulaC56H101N11O12
Molecular Weight1120.49 g/mol
Exact Mass1119.76
IUPAC Nametritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCCCCCCCc1nc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C56H101N11O12/c1-20-21-22-23-24-25-42-57-43(60-26-30-62(45(68)74-51(2,3)4)34-38-66(49(72)78-55(14,15)16)39-35-63(31-27-60)46(69)75-52(5,6)7)59-44(58-42)61-28-32-64(47(70)76-53(8,9)10)36-40-67(50(73)79-56(17,18)19)41-37-65(33-29-61)48(71)77-54(11,12)13/h20-41H2,1-19H3
InChIKeyCHFMLQCDRBVYSI-UHFFFAOYSA-N
XLogP9.45
TPSA222.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.49
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate with MolForge

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Related Compounds

tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[4-ethyl-6-(2-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
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tritert-butyl 10-[4-azido-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 53387529
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
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CID 129286619
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 53388012) is tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CCCCCCCc1nc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is CHFMLQCDRBVYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H101N11O12/c1-20-21-22-23-24-25-42-57-43(60-26-30-62(45(68)74-51(2,3)4)34-38-66(49(72)78-55(14,15)16)39-35-63(31-27-60)46(69)75-52(5,6)7)59-44(58-42)61-28-32-64(47(70)76-53(8,9)10)36-40-67(50(73)79-56(17,18)19)41-37-65(33-29-61)48(71)77-54(11,12)13/h20-41H2,1-19H3.
What are the key properties of tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 1120.49 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 10-[4-heptyl-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 53388012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).