2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid

C39H38N4O9 — CID 11028908

About 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid

2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid (PubChem CID 11028908) has the molecular formula C39H38N4O9 and a molecular weight of 706.75 g/mol. Its IUPAC name is 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
• PubChem CID: 11028908
• Molecular Formula: C39H38N4O9
• Molecular Weight: 706.75 g/mol
• Exact Mass: 706.26
• IUPAC Name: 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
• SMILES: COc1ccc(C(=O)Nc2ccn(CC(=O)N(CCOC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)CC(=O)O)c(=O)n2)cc1
• InChI: InChI=1S/C39H38N4O9/c1-49-31-15-9-27(10-16-31)37(47)40-34-21-22-43(38(48)41-34)25-35(44)42(26-36(45)46)23-24-52-39(28-7-5-4-6-8-28,29-11-17-32(50-2)18-12-29)30-13-19-33(51-3)20-14-30/h4-22H,23-26H2,1-3H3,(H,45,46)(H,40,41,47,48)
• InChIKey: YMIMALMEUWMEIR-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 158.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid (CID 11028908) is 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid is COc1ccc(C(=O)Nc2ccn(CC(=O)N(CCOC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)CC(=O)O)c(=O)n2)cc1.

What is the InChIKey of 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?

The InChIKey is YMIMALMEUWMEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O9/c1-49-31-15-9-27(10-16-31)37(47)40-34-21-22-43(38(48)41-34)25-35(44)42(26-36(45)46)23-24-52-39(28-7-5-4-6-8-28,29-11-17-32(50-2)18-12-29)30-13-19-33(51-3)20-14-30/h4-22H,23-26H2,1-3H3,(H,45,46)(H,40,41,47,48).

What are the key properties of 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid?

2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid has a molecular weight of 706.75 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-[2-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 11028908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).