2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid

C31H28N2O11 — CID 57001061

About 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid

2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid (PubChem CID 57001061) has the molecular formula C31H28N2O11 and a molecular weight of 604.57 g/mol. Its IUPAC name is 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid
• PubChem CID: 57001061
• Molecular Formula: C31H28N2O11
• Molecular Weight: 604.57 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid
• SMILES: CCc1c(C(=O)C(=O)N(C(O)C(=O)O)C(O)C(=O)O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
• InChI: InChI=1S/C31H28N2O11/c1-2-19-21(15-18-11-6-7-12-20(18)17-9-4-3-5-10-17)32-14-8-13-22(44-16-23(34)35)25(32)24(19)26(36)27(37)33(28(38)30(40)41)29(39)31(42)43/h3-14,28-29,38-39H,2,15-16H2,1H3,(H,34,35)(H,40,41)(H,42,43)
• InChIKey: YHNOZIOUQHZLIM-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 203.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid?

The IUPAC name of 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid (CID 57001061) is 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid?

The canonical SMILES for 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid is CCc1c(C(=O)C(=O)N(C(O)C(=O)O)C(O)C(=O)O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1.

What is the InChIKey of 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid?

The InChIKey is YHNOZIOUQHZLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O11/c1-2-19-21(15-18-11-6-7-12-20(18)17-9-4-3-5-10-17)32-14-8-13-22(44-16-23(34)35)25(32)24(19)26(36)27(37)33(28(38)30(40)41)29(39)31(42)43/h3-14,28-29,38-39H,2,15-16H2,1H3,(H,34,35)(H,40,41)(H,42,43).

What are the key properties of 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid?

2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid has a molecular weight of 604.57 g/mol, XLogP of 2.04, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid is sourced from PubChem (CID 57001061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).