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

C19H29N5O7S2 — CID 140606286

IUPAC2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
SMILESO=C(O)CNCCN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O
InChIInChI=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)
InChIKeyMXRHTJQAXGOJFA-UHFFFAOYSA-N
MW503.60 g/mol
LogP-0.61
Rot. Bonds19

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 Name2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
PubChem CID140606286
Molecular FormulaC19H29N5O7S2
Molecular Weight503.60 g/mol
Exact Mass503.15
IUPAC Name2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
SMILESO=C(O)CNCCN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O
InChIInChI=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)
InChIKeyMXRHTJQAXGOJFA-UHFFFAOYSA-N
XLogP-0.61
TPSA172.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).