6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid

C52H62N4O16 — CID 87680862

About 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid

6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid (PubChem CID 87680862) has the molecular formula C52H62N4O16 and a molecular weight of 999.08 g/mol. Its IUPAC name is 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid
• PubChem CID: 87680862
• Molecular Formula: C52H62N4O16
• Molecular Weight: 999.08 g/mol
• Exact Mass: 998.42
• IUPAC Name: 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid
• SMILES: COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2C)n2cccc(OCCOCCOCCOCCOCCOCCOCCOc3cccn4c(C(=O)c5ccc(N)c(C(=O)O)c5C)c(C)c(OC)c34)c12
• InChI: InChI=1S/C52H62N4O16/c1-31-35(11-13-37(53)41(31)51(59)60)47(57)43-33(3)49(63-5)45-39(9-7-15-55(43)45)71-29-27-69-25-23-67-21-19-65-17-18-66-20-22-68-24-26-70-28-30-72-40-10-8-16-56-44(34(4)50(64-6)46(40)56)48(58)36-12-14-38(54)42(32(36)2)52(61)62/h7-16H,17-30,53-54H2,1-6H3,(H,59,60)(H,61,62)
• InChIKey: QBRFCIAGMUPQEX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 261.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.08
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid?

The IUPAC name of 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid (CID 87680862) is 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid.

What is the SMILES notation for 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid?

The canonical SMILES for 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid is COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2C)n2cccc(OCCOCCOCCOCCOCCOCCOCCOc3cccn4c(C(=O)c5ccc(N)c(C(=O)O)c5C)c(C)c(OC)c34)c12.

What is the InChIKey of 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid?

The InChIKey is QBRFCIAGMUPQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N4O16/c1-31-35(11-13-37(53)41(31)51(59)60)47(57)43-33(3)49(63-5)45-39(9-7-15-55(43)45)71-29-27-69-25-23-67-21-19-65-17-18-66-20-22-68-24-26-70-28-30-72-40-10-8-16-56-44(34(4)50(64-6)46(40)56)48(58)36-12-14-38(54)42(32(36)2)52(61)62/h7-16H,17-30,53-54H2,1-6H3,(H,59,60)(H,61,62).

What are the key properties of 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid?

6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid has a molecular weight of 999.08 g/mol, XLogP of 6.02, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[8-[2-[2-[2-[2-[2-[2-[2-[3-(4-amino-3-carboxy-2-methylbenzoyl)-1-methoxy-2-methylindolizin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]-2-methylbenzoic acid is sourced from PubChem (CID 87680862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).