2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid

C42H52Br2N6O8 — CID 167160244

About 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid

2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid (PubChem CID 167160244) has the molecular formula C42H52Br2N6O8 and a molecular weight of 928.72 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid
• PubChem CID: 167160244
• Molecular Formula: C42H52Br2N6O8
• Molecular Weight: 928.72 g/mol
• Exact Mass: 926.22
• IUPAC Name: 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid
• SMILES: CCN(CCCC(N)=O)Cc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CN(CCCC(N)=O)CC(=O)O)cc4Br)c3C)c2C)nc1OC
• InChI: InChI=1S/C42H52Br2N6O8/c1-6-49(17-9-15-36(45)51)21-30-19-34(43)41(47-39(30)55-4)57-24-28-11-7-13-32(26(28)2)33-14-8-12-29(27(33)3)25-58-42-35(44)20-31(40(48-42)56-5)22-50(23-38(53)54)18-10-16-37(46)52/h7-8,11-14,19-20H,6,9-10,15-18,21-25H2,1-5H3,(H2,45,51)(H2,46,52)(H,53,54)
• InChIKey: XNUSWKKZPHEDDW-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 192.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.72
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid (CID 167160244) is 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid is CCN(CCCC(N)=O)Cc1cc(Br)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CN(CCCC(N)=O)CC(=O)O)cc4Br)c3C)c2C)nc1OC.

What is the InChIKey of 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid?

The InChIKey is XNUSWKKZPHEDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52Br2N6O8/c1-6-49(17-9-15-36(45)51)21-30-19-34(43)41(47-39(30)55-4)57-24-28-11-7-13-32(26(28)2)33-14-8-12-29(27(33)3)25-58-42-35(44)20-31(40(48-42)56-5)22-50(23-38(53)54)18-10-16-37(46)52/h7-8,11-14,19-20H,6,9-10,15-18,21-25H2,1-5H3,(H2,45,51)(H2,46,52)(H,53,54).

What are the key properties of 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid?

2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid has a molecular weight of 928.72 g/mol, XLogP of 6.70, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-4-oxobutyl)-[[6-[[3-[3-[[5-[[(4-amino-4-oxobutyl)-ethylamino]methyl]-3-bromo-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-bromo-2-methoxy-3-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 167160244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).