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

C103H172AlBrFN19O30 — CID 169431072

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;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

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 (PubChem CID 169431072) has the molecular formula C103H172AlBrFN19O30 and a molecular weight of 2281.50 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169431072
• Molecular Formula: C103H172AlBrFN19O30
• Molecular Weight: 2281.50 g/mol
• Exact Mass: 2279.15
• IUPAC Name: 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
• SMILES: 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)NCCCCN1CCN2CCN(CC1)CC(=O)O[Al]([18F])OC(=O)C2.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
• InChI: InChI=1S/C22H44N4O4.2C21H33N5O7.C18H35N3O4.C11H10N2O6.C10H19BrO2.Al.FH/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;2*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;2*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;;1H/q;;;;;;+3;/p-3/i;;;;;;;1-1
• InChIKey: WSNFJOKWSJFEBM-PSEQMSSJSA-K
• XLogP: 0.86
• TPSA: 566.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 41
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2281.50
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

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'}

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;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?

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;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) 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;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.

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;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?

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;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 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)NCCCCN1CCN2CCN(CC1)CC(=O)O[Al]([18F])OC(=O)C2.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;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?

The InChIKey is WSNFJOKWSJFEBM-PSEQMSSJSA-K. The full InChI is InChI=1S/C22H44N4O4.2C21H33N5O7.C18H35N3O4.C11H10N2O6.C10H19BrO2.Al.FH/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;2*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;2*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;;1H/q;;;;;;+3;/p-3/i;;;;;;;1-1.

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;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?

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 has a molecular weight of 2281.50 g/mol, XLogP of 0.86, 41 rotatable bonds, 6 hydrogen bond donors, and 41 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;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 is sourced from PubChem (CID 169431072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).