2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid

C39H74N4O8 — CID 58283801

About 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid (PubChem CID 58283801) has the molecular formula C39H74N4O8 and a molecular weight of 727.04 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
• PubChem CID: 58283801
• Molecular Formula: C39H74N4O8
• Molecular Weight: 727.04 g/mol
• Exact Mass: 726.55
• IUPAC Name: 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCCCCCCCCCCC)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C39H74N4O8/c1-3-5-7-9-11-13-15-16-18-20-22-24-35(44)30-42(33-38(48)49)28-26-41(32-37(46)47)27-29-43(34-39(50)51)31-36(45)40-25-23-21-19-17-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,40,45)(H,46,47)(H,48,49)(H,50,51)
• InChIKey: KFZOBCOWSXCFRY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 167.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.04
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid (CID 58283801) is 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCCCCCCCCCCC)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid?

The InChIKey is KFZOBCOWSXCFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N4O8/c1-3-5-7-9-11-13-15-16-18-20-22-24-35(44)30-42(33-38(48)49)28-26-41(32-37(46)47)27-29-43(34-39(50)51)31-36(45)40-25-23-21-19-17-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,40,45)(H,46,47)(H,48,49)(H,50,51).

What are the key properties of 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid?

2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid has a molecular weight of 727.04 g/mol, XLogP of 6.45, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 58283801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).