N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide

C38H44N2O6S2 — CID 139498366

IUPACN-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide
SMILESCC(CCC(=O)NCCSSCCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C38H44N2O6S2/c1-37(27-3-11-31(41)12-4-27,28-5-13-32(42)14-6-28)21-19-35(45)39-23-25-47-48-26-24-40-36(46)20-22-38(2,29-7-15-33(43)16-8-29)30-9-17-34(44)18-10-30/h3-18,41-44H,19-26H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyASINCUFAIBDFHD-UHFFFAOYSA-N
MW688.91 g/mol
LogP7.00
Rot. Bonds17

About N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide

N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide (PubChem CID 139498366) has the molecular formula C38H44N2O6S2 and a molecular weight of 688.91 g/mol. Its IUPAC name is N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide.

Molecular Properties

Compound NameN-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide
PubChem CID139498366
Molecular FormulaC38H44N2O6S2
Molecular Weight688.91 g/mol
Exact Mass688.26
IUPAC NameN-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide
SMILESCC(CCC(=O)NCCSSCCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C38H44N2O6S2/c1-37(27-3-11-31(41)12-4-27,28-5-13-32(42)14-6-28)21-19-35(45)39-23-25-47-48-26-24-40-36(46)20-22-38(2,29-7-15-33(43)16-8-29)30-9-17-34(44)18-10-30/h3-18,41-44H,19-26H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyASINCUFAIBDFHD-UHFFFAOYSA-N
XLogP7.00
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 57.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide?
The IUPAC name of N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide (CID 139498366) is N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide.
What is the SMILES notation for N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide?
The canonical SMILES for N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide is CC(CCC(=O)NCCSSCCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide?
The InChIKey is ASINCUFAIBDFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O6S2/c1-37(27-3-11-31(41)12-4-27,28-5-13-32(42)14-6-28)21-19-35(45)39-23-25-47-48-26-24-40-36(46)20-22-38(2,29-7-15-33(43)16-8-29)30-9-17-34(44)18-10-30/h3-18,41-44H,19-26H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide?
N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide has a molecular weight of 688.91 g/mol, XLogP of 7.00, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]ethyldisulfanyl]ethyl]-4,4-bis(4-hydroxyphenyl)pentanamide is sourced from PubChem (CID 139498366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).