tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol

C42H68N6O10 — CID 157150802

IUPACtert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
SMILESCC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1.Cc1ccc(O)cc1.O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C18H35N3O4.C17H25N3O5.C7H8O/c1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;21-15-3-1-14(2-4-15)11-18-5-7-19(12-16(22)23)9-10-20(8-6-18)13-17(24)25;1-6-2-4-7(8)5-3-6/h19H,7-14H2,1-6H3;1-4,21H,5-13H2,(H,22,23)(H,24,25);2-5,8H,1H3
InChIKeyALFSQKNSASQMKB-UHFFFAOYSA-N
MW817.04 g/mol
LogP2.56
Rot. Bonds10

About tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol

tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol (PubChem CID 157150802) has the molecular formula C42H68N6O10 and a molecular weight of 817.04 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
PubChem CID157150802
Molecular FormulaC42H68N6O10
Molecular Weight817.04 g/mol
Exact Mass816.50
IUPAC Nametert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
SMILESCC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1.Cc1ccc(O)cc1.O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C18H35N3O4.C17H25N3O5.C7H8O/c1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;21-15-3-1-14(2-4-15)11-18-5-7-19(12-16(22)23)9-10-20(8-6-18)13-17(24)25;1-6-2-4-7(8)5-3-6/h19H,7-14H2,1-6H3;1-4,21H,5-13H2,(H,22,23)(H,24,25);2-5,8H,1H3
InChIKeyALFSQKNSASQMKB-UHFFFAOYSA-N
XLogP2.56
TPSA195.89 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol with MolForge

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Related Compounds

2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
CID 123695453
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
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
CID 20840318
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 2-[4-[2-hydroxy-2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]acetate
CID 171677104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol?
The IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol (CID 157150802) is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol.
What is the SMILES notation for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol?
The canonical SMILES for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol is CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1.Cc1ccc(O)cc1.O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol?
The InChIKey is ALFSQKNSASQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4.C17H25N3O5.C7H8O/c1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;21-15-3-1-14(2-4-15)11-18-5-7-19(12-16(22)23)9-10-20(8-6-18)13-17(24)25;1-6-2-4-7(8)5-3-6/h19H,7-14H2,1-6H3;1-4,21H,5-13H2,(H,22,23)(H,24,25);2-5,8H,1H3.
What are the key properties of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol?
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol has a molecular weight of 817.04 g/mol, XLogP of 2.56, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol is sourced from PubChem (CID 157150802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).