tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C26H48N4O5 — CID 70971706

IUPACtert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)=CC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H48N4O5/c1-21(2)17-22(31)18-30-15-13-28(19-23(32)34-25(3,4)5)11-9-27-10-12-29(14-16-30)20-24(33)35-26(6,7)8/h17,27H,9-16,18-20H2,1-8H3
InChIKeyYRKOITJGPSBCGV-UHFFFAOYSA-N
MW496.69 g/mol
LogP1.71
Rot. Bonds7

About tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 70971706) has the molecular formula C26H48N4O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID70971706
Molecular FormulaC26H48N4O5
Molecular Weight496.69 g/mol
Exact Mass496.36
IUPAC Nametert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)=CC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H48N4O5/c1-21(2)17-22(31)18-30-15-13-28(19-23(32)34-25(3,4)5)11-9-27-10-12-29(14-16-30)20-24(33)35-26(6,7)8/h17,27H,9-16,18-20H2,1-8H3
InChIKeyYRKOITJGPSBCGV-UHFFFAOYSA-N
XLogP1.71
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 70971706) is tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)=CC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is YRKOITJGPSBCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O5/c1-21(2)17-22(31)18-30-15-13-28(19-23(32)34-25(3,4)5)11-9-27-10-12-29(14-16-30)20-24(33)35-26(6,7)8/h17,27H,9-16,18-20H2,1-8H3.
What are the key properties of tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 496.69 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 70971706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).