5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid

C70H70N10O16 — CID 132569186

About 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid

5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid (PubChem CID 132569186) has the molecular formula C70H70N10O16 and a molecular weight of 1307.38 g/mol. Its IUPAC name is 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid
• PubChem CID: 132569186
• Molecular Formula: C70H70N10O16
• Molecular Weight: 1307.38 g/mol
• Exact Mass: 1306.50
• IUPAC Name: 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCOCCOCCOCCn3nnc4c3-c3ccccc3N(C(=O)CCCC(=O)O)Cc3ccccc3-4)C5=O)c2-c2ccccc21
• InChI: InChI=1S/C70H70N10O16/c81-57(19-9-21-59(83)84)77-43-45-11-1-3-13-47(45)63-65(49-15-5-7-17-55(49)77)79(73-71-63)29-33-93-37-41-95-39-35-91-31-27-75-67(87)51-23-25-53-62-54(26-24-52(61(51)62)68(75)88)70(90)76(69(53)89)28-32-92-36-40-96-42-38-94-34-30-80-66-50-16-6-8-18-56(50)78(58(82)20-10-22-60(85)86)44-46-12-2-4-14-48(46)64(66)72-74-80/h1-8,11-18,23-26H,9-10,19-22,27-44H2,(H,83,84)(H,85,86)
• InChIKey: PRCUYRRFVLOYTB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 306.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.38
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid (CID 132569186) is 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCOCCOCCOCCn3nnc4c3-c3ccccc3N(C(=O)CCCC(=O)O)Cc3ccccc3-4)C5=O)c2-c2ccccc21.

What is the InChIKey of 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid?

The InChIKey is PRCUYRRFVLOYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H70N10O16/c81-57(19-9-21-59(83)84)77-43-45-11-1-3-13-47(45)63-65(49-15-5-7-17-55(49)77)79(73-71-63)29-33-93-37-41-95-39-35-91-31-27-75-67(87)51-23-25-53-62-54(26-24-52(61(51)62)68(75)88)70(90)76(69(53)89)28-32-92-36-40-96-42-38-94-34-30-80-66-50-16-6-8-18-56(50)78(58(82)20-10-22-60(85)86)44-46-12-2-4-14-48(46)64(66)72-74-80/h1-8,11-18,23-26H,9-10,19-22,27-44H2,(H,83,84)(H,85,86).

What are the key properties of 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid?

5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid has a molecular weight of 1307.38 g/mol, XLogP of 7.59, 32 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid is sourced from PubChem (CID 132569186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).