2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid

C38H55N5O8S4 — CID 147631285

IUPAC2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N(CCNC(=O)CCCCCCC(=O)CCSSc1ccccn1)CCNC(=O)CCCCCCC(=O)CCSSc1ccccn1
InChIInChI=1S/C38H55N5O8S4/c44-31(19-27-52-54-35-17-9-11-21-41-35)13-5-1-3-7-15-33(46)39-23-25-43(37(48)29-51-30-38(49)50)26-24-40-34(47)16-8-4-2-6-14-32(45)20-28-53-55-36-18-10-12-22-42-36/h9-12,17-18,21-22H,1-8,13-16,19-20,23-30H2,(H,39,46)(H,40,47)(H,49,50)
InChIKeyGFTSAUTVDOYRSJ-UHFFFAOYSA-N
MW838.15 g/mol
LogP6.42
Rot. Bonds34

About 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid

2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 147631285) has the molecular formula C38H55N5O8S4 and a molecular weight of 838.15 g/mol. Its IUPAC name is 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid
PubChem CID147631285
Molecular FormulaC38H55N5O8S4
Molecular Weight838.15 g/mol
Exact Mass837.29
IUPAC Name2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N(CCNC(=O)CCCCCCC(=O)CCSSc1ccccn1)CCNC(=O)CCCCCCC(=O)CCSSc1ccccn1
InChIInChI=1S/C38H55N5O8S4/c44-31(19-27-52-54-35-17-9-11-21-41-35)13-5-1-3-7-15-33(46)39-23-25-43(37(48)29-51-30-38(49)50)26-24-40-34(47)16-8-4-2-6-14-32(45)20-28-53-55-36-18-10-12-22-42-36/h9-12,17-18,21-22H,1-8,13-16,19-20,23-30H2,(H,39,46)(H,40,47)(H,49,50)
InChIKeyGFTSAUTVDOYRSJ-UHFFFAOYSA-N
XLogP6.42
TPSA184.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.15
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid (CID 147631285) is 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N(CCNC(=O)CCCCCCC(=O)CCSSc1ccccn1)CCNC(=O)CCCCCCC(=O)CCSSc1ccccn1.
What is the InChIKey of 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is GFTSAUTVDOYRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O8S4/c44-31(19-27-52-54-35-17-9-11-21-41-35)13-5-1-3-7-15-33(46)39-23-25-43(37(48)29-51-30-38(49)50)26-24-40-34(47)16-8-4-2-6-14-32(45)20-28-53-55-36-18-10-12-22-42-36/h9-12,17-18,21-22H,1-8,13-16,19-20,23-30H2,(H,39,46)(H,40,47)(H,49,50).
What are the key properties of 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 838.15 g/mol, XLogP of 6.42, 34 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-[[8-oxo-10-(pyridin-2-yldisulfanyl)decanoyl]amino]ethyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 147631285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).