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

C48H54N4O14 — CID 87261266

IUPAC2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
SMILESCc1c(OCCOCCOCCOCCOCCCOCOCCOc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C48H54N4O14/c1-31-41(43(53)33-10-12-37(49)35(28-33)47(55)56)51-14-5-3-8-39(51)45(31)65-26-24-62-23-22-61-21-20-60-19-18-59-16-7-17-63-30-64-25-27-66-46-32(2)42(52-15-6-4-9-40(46)52)44(54)34-11-13-38(50)36(29-34)48(57)58/h3-6,8-15,28-29H,7,16-27,30,49-50H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyAOQRIGIAXBDVEO-UHFFFAOYSA-N
MW910.97 g/mol
LogP5.74
Rot. Bonds29

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

2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid (PubChem CID 87261266) has the molecular formula C48H54N4O14 and a molecular weight of 910.97 g/mol. Its IUPAC name is 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
PubChem CID87261266
Molecular FormulaC48H54N4O14
Molecular Weight910.97 g/mol
Exact Mass910.36
IUPAC Name2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
SMILESCc1c(OCCOCCOCCOCCOCCCOCOCCOc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C48H54N4O14/c1-31-41(43(53)33-10-12-37(49)35(28-33)47(55)56)51-14-5-3-8-39(51)45(31)65-26-24-62-23-22-61-21-20-60-19-18-59-16-7-17-63-30-64-25-27-66-46-32(2)42(52-15-6-4-9-40(46)52)44(54)34-11-13-38(50)36(29-34)48(57)58/h3-6,8-15,28-29H,7,16-27,30,49-50H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyAOQRIGIAXBDVEO-UHFFFAOYSA-N
XLogP5.74
TPSA243.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.97
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid?
The IUPAC name of 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid (CID 87261266) is 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid?
The canonical SMILES for 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid is Cc1c(OCCOCCOCCOCCOCCCOCOCCOc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid?
The InChIKey is AOQRIGIAXBDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O14/c1-31-41(43(53)33-10-12-37(49)35(28-33)47(55)56)51-14-5-3-8-39(51)45(31)65-26-24-62-23-22-61-21-20-60-19-18-59-16-7-17-63-30-64-25-27-66-46-32(2)42(52-15-6-4-9-40(46)52)44(54)34-11-13-38(50)36(29-34)48(57)58/h3-6,8-15,28-29H,7,16-27,30,49-50H2,1-2H3,(H,55,56)(H,57,58).
What are the key properties of 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid?
2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid has a molecular weight of 910.97 g/mol, XLogP of 5.74, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid is sourced from PubChem (CID 87261266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).