2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C33H35N5O11 — CID 25031094

About 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 25031094) has the molecular formula C33H35N5O11 and a molecular weight of 677.67 g/mol. Its IUPAC name is 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 25031094
• Molecular Formula: C33H35N5O11
• Molecular Weight: 677.67 g/mol
• Exact Mass: 677.23
• IUPAC Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)Cc1cc(C#Cc2ccc(NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)cc(CN(CC(=O)O)CC(=O)O)n1
• InChI: InChI=1S/C33H35N5O11/c39-27(4-2-1-3-13-38-28(40)11-12-29(38)41)35-24-9-7-22(8-10-24)5-6-23-14-25(16-36(18-30(42)43)19-31(44)45)34-26(15-23)17-37(20-32(46)47)21-33(48)49/h7-12,14-15H,1-4,13,16-21H2,(H,35,39)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
• InChIKey: LFUVXVODNLNUBL-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 235.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 25031094) is 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cc(C#Cc2ccc(NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)cc(CN(CC(=O)O)CC(=O)O)n1.

What is the InChIKey of 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

The InChIKey is LFUVXVODNLNUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O11/c39-27(4-2-1-3-13-38-28(40)11-12-29(38)41)35-24-9-7-22(8-10-24)5-6-23-14-25(16-36(18-30(42)43)19-31(44)45)34-26(15-23)17-37(20-32(46)47)21-33(48)49/h7-12,14-15H,1-4,13,16-21H2,(H,35,39)(H,42,43)(H,44,45)(H,46,47)(H,48,49).

What are the key properties of 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?

2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 677.67 g/mol, XLogP of 0.85, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 25031094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).