5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid

C17H33N5O7 — CID 171783077

About 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid

5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid (PubChem CID 171783077) has the molecular formula C17H33N5O7 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
• PubChem CID: 171783077
• Molecular Formula: C17H33N5O7
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.24
• IUPAC Name: 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
• SMILES: CCN(CCN(CCNCC(=O)O)CC(=O)O)C(CCC(=O)NCCN)C(=O)O
• InChI: InChI=1S/C17H33N5O7/c1-2-22(13(17(28)29)3-4-14(23)20-6-5-18)10-9-21(12-16(26)27)8-7-19-11-15(24)25/h13,19H,2-12,18H2,1H3,(H,20,23)(H,24,25)(H,26,27)(H,28,29)
• InChIKey: UFNQIGFBMHYWGQ-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 185.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	6
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 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid?

The IUPAC name of 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid (CID 171783077) is 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid is CCN(CCN(CCNCC(=O)O)CC(=O)O)C(CCC(=O)NCCN)C(=O)O.

What is the InChIKey of 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid?

The InChIKey is UFNQIGFBMHYWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O7/c1-2-22(13(17(28)29)3-4-14(23)20-6-5-18)10-9-21(12-16(26)27)8-7-19-11-15(24)25/h13,19H,2-12,18H2,1H3,(H,20,23)(H,24,25)(H,26,27)(H,28,29).

What are the key properties of 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid?

5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid has a molecular weight of 419.48 g/mol, XLogP of -2.32, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 171783077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).