N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C24H36N2O4S2 — CID 10435297

IUPACN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNC(=O)CCCCC1CCSS1)O2
InChIInChI=1S/C24H36N2O4S2/c1-15-16(2)22-19(17(3)21(15)28)9-11-24(4,30-22)23(29)26-13-12-25-20(27)8-6-5-7-18-10-14-31-32-18/h18,28H,5-14H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyNEBNYACSMLWNQA-UHFFFAOYSA-N
MW480.70 g/mol
LogP4.35
Rot. Bonds9

About N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 10435297) has the molecular formula C24H36N2O4S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID10435297
Molecular FormulaC24H36N2O4S2
Molecular Weight480.70 g/mol
Exact Mass480.21
IUPAC NameN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNC(=O)CCCCC1CCSS1)O2
InChIInChI=1S/C24H36N2O4S2/c1-15-16(2)22-19(17(3)21(15)28)9-11-24(4,30-22)23(29)26-13-12-25-20(27)8-6-5-7-18-10-14-31-32-18/h18,28H,5-14H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyNEBNYACSMLWNQA-UHFFFAOYSA-N
XLogP4.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 10435297) is N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNC(=O)CCCCC1CCSS1)O2.
What is the InChIKey of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is NEBNYACSMLWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S2/c1-15-16(2)22-19(17(3)21(15)28)9-11-24(4,30-22)23(29)26-13-12-25-20(27)8-6-5-7-18-10-14-31-32-18/h18,28H,5-14H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 480.70 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 10435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).