2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C28H46N4O10 — CID 87619477

About 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 87619477) has the molecular formula C28H46N4O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 87619477
• Molecular Formula: C28H46N4O10
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.32
• IUPAC Name: 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: C=C(C)C(=O)NCCCCCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OCCCCCNC(=O)C(=C)C
• InChI: InChI=1S/C28H46N4O10/c1-21(2)27(39)29-11-7-5-9-15-41-25(37)19-32(14-13-31(17-23(33)34)18-24(35)36)20-26(38)42-16-10-6-8-12-30-28(40)22(3)4/h1,3,5-20H2,2,4H3,(H,29,39)(H,30,40)(H,33,34)(H,35,36)
• InChIKey: BMHHDOSYOHKLET-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 191.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 87619477) is 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is C=C(C)C(=O)NCCCCCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OCCCCCNC(=O)C(=C)C.

What is the InChIKey of 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is BMHHDOSYOHKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O10/c1-21(2)27(39)29-11-7-5-9-15-41-25(37)19-32(14-13-31(17-23(33)34)18-24(35)36)20-26(38)42-16-10-6-8-12-30-28(40)22(3)4/h1,3,5-20H2,2,4H3,(H,29,39)(H,30,40)(H,33,34)(H,35,36).

What are the key properties of 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 598.69 g/mol, XLogP of 0.57, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 87619477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).