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

C49H86N14O12 — CID 53387529

IUPACtritert-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
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(c2nc(N=[N+]=[N-])nc(N3CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C49H86N14O12/c1-44(2,3)70-38(64)58-23-19-56(20-24-59(39(65)71-45(4,5)6)28-32-62(31-27-58)42(68)74-48(13,14)15)36-51-35(54-55-50)52-37(53-36)57-21-25-60(40(66)72-46(7,8)9)29-33-63(43(69)75-49(16,17)18)34-30-61(26-22-57)41(67)73-47(10,11)12/h19-34H2,1-18H3
InChIKeyJWPKXPVNAIADAA-UHFFFAOYSA-N
MW1063.31 g/mol
LogP7.88
Rot. Bonds3

About 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

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 (PubChem CID 53387529) has the molecular formula C49H86N14O12 and a molecular weight of 1063.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametritert-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
PubChem CID53387529
Molecular FormulaC49H86N14O12
Molecular Weight1063.31 g/mol
Exact Mass1062.65
IUPAC Nametritert-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
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(c2nc(N=[N+]=[N-])nc(N3CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C49H86N14O12/c1-44(2,3)70-38(64)58-23-19-56(20-24-59(39(65)71-45(4,5)6)28-32-62(31-27-58)42(68)74-48(13,14)15)36-51-35(54-55-50)52-37(53-36)57-21-25-60(40(66)72-46(7,8)9)29-33-63(43(69)75-49(16,17)18)34-30-61(26-22-57)41(67)73-47(10,11)12/h19-34H2,1-18H3
InChIKeyJWPKXPVNAIADAA-UHFFFAOYSA-N
XLogP7.88
TPSA271.15 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.31
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 90317962
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
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tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
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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
tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
CID 169325790
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
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CID 59464319
tert-butyl 4-(4-azidopyrazol-1-yl)piperidine-1-carboxylate
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6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
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tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(c2nc(N=[N+]=[N-])nc(N3CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)n2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is JWPKXPVNAIADAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86N14O12/c1-44(2,3)70-38(64)58-23-19-56(20-24-59(39(65)71-45(4,5)6)28-32-62(31-27-58)42(68)74-48(13,14)15)36-51-35(54-55-50)52-37(53-36)57-21-25-60(40(66)72-46(7,8)9)29-33-63(43(69)75-49(16,17)18)34-30-61(26-22-57)41(67)73-47(10,11)12/h19-34H2,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 1063.31 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53387529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).