2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid

C19H29N5O7S2 — CID 140606286

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid (PubChem CID 140606286) has the molecular formula C19H29N5O7S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
• PubChem CID: 140606286
• Molecular Formula: C19H29N5O7S2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.15
• IUPAC Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
• SMILES: O=C(O)CNCCN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O
• InChI: InChI=1S/C19H29N5O7S2/c25-15(21-6-10-32-33-16-3-1-2-4-22-16)12-24(14-19(30)31)9-8-23(13-18(28)29)7-5-20-11-17(26)27/h1-4,20H,5-14H2,(H,21,25)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: MXRHTJQAXGOJFA-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 172.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid (CID 140606286) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid is O=C(O)CNCCN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

The InChIKey is MXRHTJQAXGOJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O7S2/c25-15(21-6-10-32-33-16-3-1-2-4-22-16)12-24(14-19(30)31)9-8-23(13-18(28)29)7-5-20-11-17(26)27/h1-4,20H,5-14H2,(H,21,25)(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid has a molecular weight of 503.60 g/mol, XLogP of -0.61, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 140606286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).