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

C82H141BrN14O23 — CID 158578480

IUPACtert-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
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(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CN1CCN(CCCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H44N4O4.C21H33N5O7.C18H35N3O4.C11H10N2O6.C10H19BrO2/c1-21(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;27-17(5-8-26-18(28)3-4-19(26)29)22-6-1-2-7-23-9-11-24(15-20(30)31)13-14-25(12-10-23)16-21(32)33;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;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;1-10(2,3)13-9(12)7-5-4-6-8-11/h7-18,23H2,1-6H3;3-4H,1-2,5-16H2,(H,22,27)(H,30,31)(H,32,33);19H,7-14H2,1-6H3;1-2H,3-6H2;4-8H2,1-3H3
InChIKeyHSYNIXYUWGFMGQ-UHFFFAOYSA-N
MW1771.01 g/mol
LogP2.68
Rot. Bonds33

About 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

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 (PubChem CID 158578480) has the molecular formula C82H141BrN14O23 and a molecular weight of 1771.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158578480
Molecular FormulaC82H141BrN14O23
Molecular Weight1771.01 g/mol
Exact Mass1768.95
IUPAC Nametert-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
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(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CN1CCN(CCCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H44N4O4.C21H33N5O7.C18H35N3O4.C11H10N2O6.C10H19BrO2/c1-21(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;27-17(5-8-26-18(28)3-4-19(26)29)22-6-1-2-7-23-9-11-24(15-20(30)31)13-14-25(12-10-23)16-21(32)33;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;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;1-10(2,3)13-9(12)7-5-4-6-8-11/h7-18,23H2,1-6H3;3-4H,1-2,5-16H2,(H,22,27)(H,30,31)(H,32,33);19H,7-14H2,1-6H3;1-2H,3-6H2;4-8H2,1-3H3
InChIKeyHSYNIXYUWGFMGQ-UHFFFAOYSA-N
XLogP2.68
TPSA437.61 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001771.01
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

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': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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;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
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
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
(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]pentanoate
CID 20779685
2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 88871185
2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 158601201
tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
CID 157320112
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 154599884
(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid
CID 90475602
12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
CID 162160619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CN1CCN(CCCCNC(=O)CCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is HSYNIXYUWGFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O4.C21H33N5O7.C18H35N3O4.C11H10N2O6.C10H19BrO2/c1-21(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;27-17(5-8-26-18(28)3-4-19(26)29)22-6-1-2-7-23-9-11-24(15-20(30)31)13-14-25(12-10-23)16-21(32)33;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;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;1-10(2,3)13-9(12)7-5-4-6-8-11/h7-18,23H2,1-6H3;3-4H,1-2,5-16H2,(H,22,27)(H,30,31)(H,32,33);19H,7-14H2,1-6H3;1-2H,3-6H2;4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1771.01 g/mol, XLogP of 2.68, 33 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158578480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).