2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid

C53H74N12O15S — CID 159074512

About 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid

2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid (PubChem CID 159074512) has the molecular formula C53H74N12O15S and a molecular weight of 1151.31 g/mol. Its IUPAC name is 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid
• PubChem CID: 159074512
• Molecular Formula: C53H74N12O15S
• Molecular Weight: 1151.31 g/mol
• Exact Mass: 1150.51
• IUPAC Name: 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid
• SMILES: O=COCC1CNC(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCC(=O)Nc3ccc(-c4nnc(-c5ccccn5)nn4)nc3)cc2)NC(COC=O)CN1
• InChI: InChI=1S/C53H74N12O15S/c66-37-79-35-42-33-58-47(31-50(70)71)48(59-43(34-56-42)36-80-38-67)30-39-6-8-40(9-7-39)61-53(81)55-15-17-73-19-21-75-23-25-77-27-29-78-28-26-76-24-22-74-20-18-72-16-3-4-44(68)11-13-49(69)60-41-10-12-46(57-32-41)52-64-62-51(63-65-52)45-5-1-2-14-54-45/h1-2,5-10,12,14,32,37-38,42-43,47-48,56,58-59H,3-4,11,13,15-31,33-36H2,(H,60,69)(H,70,71)(H2,55,61,81)
• InChIKey: DMSOKHPJKYEVTG-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 338.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.31
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?

The IUPAC name of 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid (CID 159074512) is 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid.

What is the SMILES notation for 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?

The canonical SMILES for 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid is O=COCC1CNC(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCC(=O)Nc3ccc(-c4nnc(-c5ccccn5)nn4)nc3)cc2)NC(COC=O)CN1.

What is the InChIKey of 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?

The InChIKey is DMSOKHPJKYEVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74N12O15S/c66-37-79-35-42-33-58-47(31-50(70)71)48(59-43(34-56-42)36-80-38-67)30-39-6-8-40(9-7-39)61-53(81)55-15-17-73-19-21-75-23-25-77-27-29-78-28-26-76-24-22-74-20-18-72-16-3-4-44(68)11-13-49(69)60-41-10-12-46(57-32-41)52-64-62-51(63-65-52)45-5-1-2-14-54-45/h1-2,5-10,12,14,32,37-38,42-43,47-48,56,58-59H,3-4,11,13,15-31,33-36H2,(H,60,69)(H,70,71)(H2,55,61,81).

What are the key properties of 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid?

2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid has a molecular weight of 1151.31 g/mol, XLogP of 1.18, 42 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[4,7-dioxo-7-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-5,8-bis(formyloxymethyl)-1,4,7-triazonan-2-yl]acetic acid is sourced from PubChem (CID 159074512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).