5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid

C96H144N22O28 — CID 58455090

About 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid

5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid (PubChem CID 58455090) has the molecular formula C96H144N22O28 and a molecular weight of 2054.33 g/mol. Its IUPAC name is 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid
• PubChem CID: 58455090
• Molecular Formula: C96H144N22O28
• Molecular Weight: 2054.33 g/mol
• Exact Mass: 2053.05
• IUPAC Name: 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid
• SMILES: O=C(O)CN1CCN(C(CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)CCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)CCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)C(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1
• InChI: InChI=1S/C96H144N22O28/c119-81(23-19-77(93(139)140)115-45-37-107(61-85(123)124)53-69-11-3-12-70(101-69)54-108(38-46-115)62-86(125)126)97-27-7-33-105(34-8-28-98-82(120)24-20-78(94(141)142)116-47-39-109(63-87(127)128)55-71-13-4-14-72(102-71)56-110(40-48-116)64-88(129)130)31-1-2-32-106(35-9-29-99-83(121)25-21-79(95(143)144)117-49-41-111(65-89(131)132)57-73-15-5-16-74(103-73)58-112(42-50-117)66-90(133)134)36-10-30-100-84(122)26-22-80(96(145)146)118-51-43-113(67-91(135)136)59-75-17-6-18-76(104-75)60-114(44-52-118)68-92(137)138/h3-6,11-18,77-80H,1-2,7-10,19-68H2,(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)
• InChIKey: KGJBLYRLKNLXBF-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 660.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 57
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.33
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid (CID 58455090) is 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid is O=C(O)CN1CCN(C(CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)CCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)CCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)C(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1.

What is the InChIKey of 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid?

The InChIKey is KGJBLYRLKNLXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H144N22O28/c119-81(23-19-77(93(139)140)115-45-37-107(61-85(123)124)53-69-11-3-12-70(101-69)54-108(38-46-115)62-86(125)126)97-27-7-33-105(34-8-28-98-82(120)24-20-78(94(141)142)116-47-39-109(63-87(127)128)55-71-13-4-14-72(102-71)56-110(40-48-116)64-88(129)130)31-1-2-32-106(35-9-29-99-83(121)25-21-79(95(143)144)117-49-41-111(65-89(131)132)57-73-15-5-16-74(103-73)58-112(42-50-117)66-90(133)134)36-10-30-100-84(122)26-22-80(96(145)146)118-51-43-113(67-91(135)136)59-75-17-6-18-76(104-75)60-114(44-52-118)68-92(137)138/h3-6,11-18,77-80H,1-2,7-10,19-68H2,(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146).

What are the key properties of 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid?

5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid has a molecular weight of 2054.33 g/mol, XLogP of -1.93, 57 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid is sourced from PubChem (CID 58455090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).