2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid

C54H50N4O11 — CID 87261268

About 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid

2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid (PubChem CID 87261268) has the molecular formula C54H50N4O11 and a molecular weight of 931.01 g/mol. Its IUPAC name is 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
• PubChem CID: 87261268
• Molecular Formula: C54H50N4O11
• Molecular Weight: 931.01 g/mol
• Exact Mass: 930.35
• IUPAC Name: 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
• SMILES: Cc1c(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4c(C)c(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)cc3)cc2)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1
• InChI: InChI=1S/C54H50N4O11/c1-33-47(45-7-3-5-21-57(45)49(33)51(59)37-13-19-43(55)41(31-37)53(61)62)35-9-15-39(16-10-35)68-29-27-66-25-23-65-24-26-67-28-30-69-40-17-11-36(12-18-40)48-34(2)50(58-22-6-4-8-46(48)58)52(60)38-14-20-44(56)42(32-38)54(63)64/h3-22,31-32H,23-30,55-56H2,1-2H3,(H,61,62)(H,63,64)
• InChIKey: OGKIHIJNFFICNZ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 215.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.01
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid?

The IUPAC name of 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid (CID 87261268) is 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid.

What is the SMILES notation for 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid?

The canonical SMILES for 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid is Cc1c(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4c(C)c(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)cc3)cc2)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.

What is the InChIKey of 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid?

The InChIKey is OGKIHIJNFFICNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N4O11/c1-33-47(45-7-3-5-21-57(45)49(33)51(59)37-13-19-43(55)41(31-37)53(61)62)35-9-15-39(16-10-35)68-29-27-66-25-23-65-24-26-67-28-30-69-40-17-11-36(12-18-40)48-34(2)50(58-22-6-4-8-46(48)58)52(60)38-14-20-44(56)42(32-38)54(63)64/h3-22,31-32H,23-30,55-56H2,1-2H3,(H,61,62)(H,63,64).

What are the key properties of 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid?

2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid has a molecular weight of 931.01 g/mol, XLogP of 8.67, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid is sourced from PubChem (CID 87261268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).