2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid

C43H50Br2N6O10 — CID 167160316

About 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid

2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid (PubChem CID 167160316) has the molecular formula C43H50Br2N6O10 and a molecular weight of 970.71 g/mol. Its IUPAC name is 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid
• PubChem CID: 167160316
• Molecular Formula: C43H50Br2N6O10
• Molecular Weight: 970.71 g/mol
• Exact Mass: 968.20
• IUPAC Name: 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid
• SMILES: CCCC(COc1nc(OCc2cccc(-c3cccc(COc4nc(OCC5CCC(=O)N5)c(CNCC(=O)O)cc4Br)c3C)c2C)c(Br)cc1CNCC(=O)O)NC=O
• InChI: InChI=1S/C43H50Br2N6O10/c1-4-7-31(48-24-52)22-60-40-29(16-46-18-38(54)55)14-35(44)42(50-40)58-20-27-8-5-10-33(25(27)2)34-11-6-9-28(26(34)3)21-59-43-36(45)15-30(17-47-19-39(56)57)41(51-43)61-23-32-12-13-37(53)49-32/h5-6,8-11,14-15,24,31-32,46-47H,4,7,12-13,16-23H2,1-3H3,(H,48,52)(H,49,53)(H,54,55)(H,56,57)
• InChIKey: HVNOYEWZNCWZDW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 219.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	970.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid?

The IUPAC name of 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid (CID 167160316) is 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid.

What is the SMILES notation for 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid?

The canonical SMILES for 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid is CCCC(COc1nc(OCc2cccc(-c3cccc(COc4nc(OCC5CCC(=O)N5)c(CNCC(=O)O)cc4Br)c3C)c2C)c(Br)cc1CNCC(=O)O)NC=O.

What is the InChIKey of 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid?

The InChIKey is HVNOYEWZNCWZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50Br2N6O10/c1-4-7-31(48-24-52)22-60-40-29(16-46-18-38(54)55)14-35(44)42(50-40)58-20-27-8-5-10-33(25(27)2)34-11-6-9-28(26(34)3)21-59-43-36(45)15-30(17-47-19-39(56)57)41(51-43)61-23-32-12-13-37(53)49-32/h5-6,8-11,14-15,24,31-32,46-47H,4,7,12-13,16-23H2,1-3H3,(H,48,52)(H,49,53)(H,54,55)(H,56,57).

What are the key properties of 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid?

2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid has a molecular weight of 970.71 g/mol, XLogP of 5.74, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(carboxymethylamino)methyl]-6-(2-formamidopentoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-oxopyrrolidin-2-yl)methoxy]-3-pyridinyl]methylamino]acetic acid is sourced from PubChem (CID 167160316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).