2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid

C23H43N5O10 — CID 20659060

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid (PubChem CID 20659060) has the molecular formula C23H43N5O10 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 20659060
• Molecular Formula: C23H43N5O10
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.30
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid
• SMILES: C=CC(=O)NCCCCCCNOCCN(CCOO)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C23H43N5O10/c1-2-20(29)24-7-5-3-4-6-8-25-37-15-13-26(14-16-38-36)9-10-27(17-21(30)31)11-12-28(18-22(32)33)19-23(34)35/h2,25,36H,1,3-19H2,(H,24,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: ZAUYXUQNTKIMCI-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 201.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	-0.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid (CID 20659060) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid is C=CC(=O)NCCCCCCNOCCN(CCOO)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?

The InChIKey is ZAUYXUQNTKIMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O10/c1-2-20(29)24-7-5-3-4-6-8-25-37-15-13-26(14-16-38-36)9-10-27(17-21(30)31)11-12-28(18-22(32)33)19-23(34)35/h2,25,36H,1,3-19H2,(H,24,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid has a molecular weight of 549.62 g/mol, XLogP of -0.98, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 20659060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).