tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid

C84H156BrN11O19 — CID 161460390

IUPACtert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid
SMILESCC(C)(C)OC(=O)CCCCCBr.CC(C)(C)OC(=O)CN1CCN(CCCCN)CCN(CC(O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCNCCN(CC(O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CCCCNC(=O)COC2C#CCCCCC2)CCN(CC(=O)O)CC1.O=C(O)COC1C#CCCCCC1
InChIInChI=1S/C24H40N4O6.C22H46N4O4.C18H37N3O4.C10H19BrO2.C10H14O3/c29-22(20-34-21-8-4-2-1-3-5-9-21)25-10-6-7-11-26-12-14-27(18-23(30)31)16-17-28(15-13-26)19-24(32)33;1-21(2,3)29-19(27)17-25-13-11-24(10-8-7-9-23)12-14-26(16-15-25)18-20(28)30-22(4,5)6;1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;1-10(2,3)13-9(12)7-5-4-6-8-11;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h21H,1-4,6-8,10-20H2,(H,25,29)(H,30,31)(H,32,33);19,27H,7-18,23H2,1-6H3;15,19,22H,7-14H2,1-6H3;4-8H2,1-3H3;9H,1-4,6,8H2,(H,11,12)
InChIKeyWBSJAFBTMZXUSB-UHFFFAOYSA-N
MW1704.13 g/mol
LogP6.82
Rot. Bonds34

About tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid

tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid (PubChem CID 161460390) has the molecular formula C84H156BrN11O19 and a molecular weight of 1704.13 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid
PubChem CID161460390
Molecular FormulaC84H156BrN11O19
Molecular Weight1704.13 g/mol
Exact Mass1702.08
IUPAC Nametert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid
SMILESCC(C)(C)OC(=O)CCCCCBr.CC(C)(C)OC(=O)CN1CCN(CCCCN)CCN(CC(O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCNCCN(CC(O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CCCCNC(=O)COC2C#CCCCCC2)CCN(CC(=O)O)CC1.O=C(O)COC1C#CCCCCC1
InChIInChI=1S/C24H40N4O6.C22H46N4O4.C18H37N3O4.C10H19BrO2.C10H14O3/c29-22(20-34-21-8-4-2-1-3-5-9-21)25-10-6-7-11-26-12-14-27(18-23(30)31)16-17-28(15-13-26)19-24(32)33;1-21(2,3)29-19(27)17-25-13-11-24(10-8-7-9-23)12-14-26(16-15-25)18-20(28)30-22(4,5)6;1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;1-10(2,3)13-9(12)7-5-4-6-8-11;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h21H,1-4,6-8,10-20H2,(H,25,29)(H,30,31)(H,32,33);19,27H,7-18,23H2,1-6H3;15,19,22H,7-14H2,1-6H3;4-8H2,1-3H3;9H,1-4,6,8H2,(H,11,12)
InChIKeyWBSJAFBTMZXUSB-UHFFFAOYSA-N
XLogP6.82
TPSA361.25 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.13
LogP ≤ 56.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-(4-aminobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 158578480
tert-butyl 2-[4-(4-aminobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)-N-[4-(5-(18F)fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)butyl]propanamide
CID 169431072
2-[4-(3-bromopropyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,4-dibromobutane;2,2,2-trifluoroacetaldehyde
CID 159952630
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate
CID 138627604
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 159935946
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
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid?
The IUPAC name of tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid (CID 161460390) is tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid.
What is the SMILES notation for tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid?
The canonical SMILES for tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid is CC(C)(C)OC(=O)CCCCCBr.CC(C)(C)OC(=O)CN1CCN(CCCCN)CCN(CC(O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCNCCN(CC(O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CCCCNC(=O)COC2C#CCCCCC2)CCN(CC(=O)O)CC1.O=C(O)COC1C#CCCCCC1.
What is the InChIKey of tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid?
The InChIKey is WBSJAFBTMZXUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O6.C22H46N4O4.C18H37N3O4.C10H19BrO2.C10H14O3/c29-22(20-34-21-8-4-2-1-3-5-9-21)25-10-6-7-11-26-12-14-27(18-23(30)31)16-17-28(15-13-26)19-24(32)33;1-21(2,3)29-19(27)17-25-13-11-24(10-8-7-9-23)12-14-26(16-15-25)18-20(28)30-22(4,5)6;1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;1-10(2,3)13-9(12)7-5-4-6-8-11;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h21H,1-4,6-8,10-20H2,(H,25,29)(H,30,31)(H,32,33);19,27H,7-18,23H2,1-6H3;15,19,22H,7-14H2,1-6H3;4-8H2,1-3H3;9H,1-4,6,8H2,(H,11,12).
What are the key properties of tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid?
tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid has a molecular weight of 1704.13 g/mol, XLogP of 6.82, 34 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-aminobutyl)-7-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[4-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]butyl]-1,4,7-triazonan-1-yl]acetic acid;2-cyclooct-2-yn-1-yloxyacetic acid is sourced from PubChem (CID 161460390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).