5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide

C37H55N3O4S4 — CID 157056355

IUPAC5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide
SMILESO=C(CCCCCCOc1ccnc(-c2cc(OCCCCCNC(=O)CCCCC3CCSS3)ccn2)c1)CCCCC1CCSS1
InChIInChI=1S/C37H55N3O4S4/c41-30(13-5-6-14-33-19-26-45-47-33)12-4-1-2-10-24-43-31-17-22-38-35(28-31)36-29-32(18-23-39-36)44-25-11-3-9-21-40-37(42)16-8-7-15-34-20-27-46-48-34/h17-18,22-23,28-29,33-34H,1-16,19-21,24-27H2,(H,40,42)
InChIKeyZHASBBFHCJTUJM-UHFFFAOYSA-N
MW734.13 g/mol
LogP10.14
Rot. Bonds26

About 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide

5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide (PubChem CID 157056355) has the molecular formula C37H55N3O4S4 and a molecular weight of 734.13 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide
PubChem CID157056355
Molecular FormulaC37H55N3O4S4
Molecular Weight734.13 g/mol
Exact Mass733.31
IUPAC Name5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide
SMILESO=C(CCCCCCOc1ccnc(-c2cc(OCCCCCNC(=O)CCCCC3CCSS3)ccn2)c1)CCCCC1CCSS1
InChIInChI=1S/C37H55N3O4S4/c41-30(13-5-6-14-33-19-26-45-47-33)12-4-1-2-10-24-43-31-17-22-38-35(28-31)36-29-32(18-23-39-36)44-25-11-3-9-21-40-37(42)16-8-7-15-34-20-27-46-48-34/h17-18,22-23,28-29,33-34H,1-16,19-21,24-27H2,(H,40,42)
InChIKeyZHASBBFHCJTUJM-UHFFFAOYSA-N
XLogP10.14
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.13
LogP ≤ 510.14
H-Bond Donors ≤ 51
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 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide (CID 157056355) is 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide is O=C(CCCCCCOc1ccnc(-c2cc(OCCCCCNC(=O)CCCCC3CCSS3)ccn2)c1)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide?
The InChIKey is ZHASBBFHCJTUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O4S4/c41-30(13-5-6-14-33-19-26-45-47-33)12-4-1-2-10-24-43-31-17-22-38-35(28-31)36-29-32(18-23-39-36)44-25-11-3-9-21-40-37(42)16-8-7-15-34-20-27-46-48-34/h17-18,22-23,28-29,33-34H,1-16,19-21,24-27H2,(H,40,42).
What are the key properties of 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide?
5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide has a molecular weight of 734.13 g/mol, XLogP of 10.14, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[5-[[2-[4-[11-(dithiolan-3-yl)-7-oxoundecoxy]-2-pyridinyl]-4-pyridinyl]oxy]pentyl]pentanamide is sourced from PubChem (CID 157056355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).