tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C30H50N4O6S — CID 102191974

IUPACtritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCSc1ccc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H50N4O6S/c1-28(2,3)38-25(35)32-17-15-31(23-11-13-24(41-10)14-12-23)16-18-33(26(36)39-29(4,5)6)20-22-34(21-19-32)27(37)40-30(7,8)9/h11-14H,15-22H2,1-10H3
InChIKeyXCVPISZUAOBZCR-UHFFFAOYSA-N
MW594.82 g/mol
LogP5.94
Rot. Bonds2

About tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 102191974) has the molecular formula C30H50N4O6S and a molecular weight of 594.82 g/mol. Its IUPAC name is tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID102191974
Molecular FormulaC30H50N4O6S
Molecular Weight594.82 g/mol
Exact Mass594.35
IUPAC Nametritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCSc1ccc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H50N4O6S/c1-28(2,3)38-25(35)32-17-15-31(23-11-13-24(41-10)14-12-23)16-18-33(26(36)39-29(4,5)6)20-22-34(21-19-32)27(37)40-30(7,8)9/h11-14H,15-22H2,1-10H3
InChIKeyXCVPISZUAOBZCR-UHFFFAOYSA-N
XLogP5.94
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
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tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
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tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
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4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
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tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
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CID 102261727
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CID 69449605

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 102191974) is tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CSc1ccc(N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is XCVPISZUAOBZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O6S/c1-28(2,3)38-25(35)32-17-15-31(23-11-13-24(41-10)14-12-23)16-18-33(26(36)39-29(4,5)6)20-22-34(21-19-32)27(37)40-30(7,8)9/h11-14H,15-22H2,1-10H3.
What are the key properties of tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 594.82 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 102191974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).