tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C29H54N6O8 — CID 44613834

IUPACtritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCCNC(=O)NC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H54N6O8/c1-12-30-23(37)31-21(2)22(36)32-13-15-33(24(38)41-27(3,4)5)17-19-35(26(40)43-29(9,10)11)20-18-34(16-14-32)25(39)42-28(6,7)8/h21H,12-20H2,1-11H3,(H2,30,31,37)
InChIKeyFPBFUIGPIJZLQT-UHFFFAOYSA-N
MW614.79 g/mol
LogP3.25
Rot. Bonds3

About tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 44613834) has the molecular formula C29H54N6O8 and a molecular weight of 614.79 g/mol. Its IUPAC name is tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID44613834
Molecular FormulaC29H54N6O8
Molecular Weight614.79 g/mol
Exact Mass614.40
IUPAC Nametritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCCNC(=O)NC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H54N6O8/c1-12-30-23(37)31-21(2)22(36)32-13-15-33(24(38)41-27(3,4)5)17-19-35(26(40)43-29(9,10)11)20-18-34(16-14-32)25(39)42-28(6,7)8/h21H,12-20H2,1-11H3,(H2,30,31,37)
InChIKeyFPBFUIGPIJZLQT-UHFFFAOYSA-N
XLogP3.25
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
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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CID 116657745
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tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
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tert-butyl 4-[(2S)-2-(furan-3-carbonylamino)propanoyl]piperazine-1-carboxylate
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CID 159250302
tert-butyl 4-[2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]piperazine-1-carboxylate
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tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
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CID 106707693
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 44613834) is tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CCNC(=O)NC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is FPBFUIGPIJZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N6O8/c1-12-30-23(37)31-21(2)22(36)32-13-15-33(24(38)41-27(3,4)5)17-19-35(26(40)43-29(9,10)11)20-18-34(16-14-32)25(39)42-28(6,7)8/h21H,12-20H2,1-11H3,(H2,30,31,37).
What are the key properties of tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 614.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 44613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).