benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate

C28H46N4O6 — CID 122461734

IUPACbenzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(CCN1CCNCCN(C(=O)OCc2ccccc2)CC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C28H46N4O6/c1-27(2,3)37-24(33)20-31(21-25(34)38-28(4,5)6)17-16-30-14-12-29-13-15-32(19-18-30)26(35)36-22-23-10-8-7-9-11-23/h7-11,29H,12-22H2,1-6H3
InChIKeyORRYXHDTJACJFO-UHFFFAOYSA-N
MW534.70 g/mol
LogP2.52
Rot. Bonds9

About benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate

benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate (PubChem CID 122461734) has the molecular formula C28H46N4O6 and a molecular weight of 534.70 g/mol. Its IUPAC name is benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
PubChem CID122461734
Molecular FormulaC28H46N4O6
Molecular Weight534.70 g/mol
Exact Mass534.34
IUPAC Namebenzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(CCN1CCNCCN(C(=O)OCc2ccccc2)CC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C28H46N4O6/c1-27(2,3)37-24(33)20-31(21-25(34)38-28(4,5)6)17-16-30-14-12-29-13-15-32(19-18-30)26(35)36-22-23-10-8-7-9-11-23/h7-11,29H,12-22H2,1-6H3
InChIKeyORRYXHDTJACJFO-UHFFFAOYSA-N
XLogP2.52
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
CID 59622837
tert-butyl 2-[2-[4-(2,2-dimethylpropyl)-1,4,7-triazonan-1-yl]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 122492640
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
CID 160553171
dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane
CID 157237271
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 174203438
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate?
The IUPAC name of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate (CID 122461734) is benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate is CC(C)(C)OC(=O)CN(CCN1CCNCCN(C(=O)OCc2ccccc2)CC1)CC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate?
The InChIKey is ORRYXHDTJACJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O6/c1-27(2,3)37-24(33)20-31(21-25(34)38-28(4,5)6)17-16-30-14-12-29-13-15-32(19-18-30)26(35)36-22-23-10-8-7-9-11-23/h7-11,29H,12-22H2,1-6H3.
What are the key properties of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate?
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate is sourced from PubChem (CID 122461734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).