6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid

C30H34N6O10 — CID 156847201

About 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid

6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 156847201) has the molecular formula C30H34N6O10 and a molecular weight of 638.63 g/mol. Its IUPAC name is 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 156847201
• Molecular Formula: C30H34N6O10
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.23
• IUPAC Name: 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)CN(CCN(CCc1ccc([N+](=O)[O-])cc1)CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
• InChI: InChI=1S/C30H34N6O10/c37-27(38)19-34(17-22-3-1-5-25(31-22)29(41)42)15-13-33(12-11-21-7-9-24(10-8-21)36(45)46)14-16-35(20-28(39)40)18-23-4-2-6-26(32-23)30(43)44/h1-10H,11-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
• InChIKey: IEWDSHAVOXVTPK-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 227.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid (CID 156847201) is 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)CN(CCN(CCc1ccc([N+](=O)[O-])cc1)CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.

What is the InChIKey of 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is IEWDSHAVOXVTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O10/c37-27(38)19-34(17-22-3-1-5-25(31-22)29(41)42)15-13-33(12-11-21-7-9-24(10-8-21)36(45)46)14-16-35(20-28(39)40)18-23-4-2-6-26(32-23)30(43)44/h1-10H,11-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).

What are the key properties of 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 638.63 g/mol, XLogP of 1.80, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[carboxymethyl-[2-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156847201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).