2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C23H37N5O11 — CID 146322839

About 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 146322839) has the molecular formula C23H37N5O11 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 146322839
• Molecular Formula: C23H37N5O11
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CC(O)O
• InChI: InChI=1S/C23H37N5O11/c29-17(24-6-2-1-3-7-28-18(30)4-5-19(28)31)12-26(14-21(34)35)10-8-25(13-20(32)33)9-11-27(15-22(36)37)16-23(38)39/h4-5,22,36-37H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,38,39)
• InChIKey: LYSKWQDJHMAKMF-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 228.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 146322839) is 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CC(O)O.

What is the InChIKey of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is LYSKWQDJHMAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O11/c29-17(24-6-2-1-3-7-28-18(30)4-5-19(28)31)12-26(14-21(34)35)10-8-25(13-20(32)33)9-11-27(15-22(36)37)16-23(38)39/h4-5,22,36-37H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,38,39).

What are the key properties of 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 559.57 g/mol, XLogP of -3.33, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl(2,2-dihydroxyethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146322839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).