benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate

C26H31N3O4S2 — CID 155513281

IUPACbenzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
SMILESO=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIInChI=1S/C26H31N3O4S2/c30-16-18-35-34-17-6-2-5-13-23(29-26(32)33-19-20-9-3-1-4-10-20)25(31)28-22-14-7-11-21-12-8-15-27-24(21)22/h1,3-4,7-12,14-15,23,30H,2,5-6,13,16-19H2,(H,28,31)(H,29,32)
InChIKeyOMEMORTXMDILLA-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.40
Rot. Bonds14

About benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate

benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate (PubChem CID 155513281) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
PubChem CID155513281
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Namebenzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
SMILESO=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIInChI=1S/C26H31N3O4S2/c30-16-18-35-34-17-6-2-5-13-23(29-26(32)33-19-20-9-3-1-4-10-20)25(31)28-22-14-7-11-21-12-8-15-27-24(21)22/h1,3-4,7-12,14-15,23,30H,2,5-6,13,16-19H2,(H,28,31)(H,29,32)
InChIKeyOMEMORTXMDILLA-UHFFFAOYSA-N
XLogP5.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
The IUPAC name of benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate (CID 155513281) is benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
The canonical SMILES for benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate is O=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
The InChIKey is OMEMORTXMDILLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c30-16-18-35-34-17-6-2-5-13-23(29-26(32)33-19-20-9-3-1-4-10-20)25(31)28-22-14-7-11-21-12-8-15-27-24(21)22/h1,3-4,7-12,14-15,23,30H,2,5-6,13,16-19H2,(H,28,31)(H,29,32).
What are the key properties of benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate?
benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate has a molecular weight of 513.69 g/mol, XLogP of 5.40, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate is sourced from PubChem (CID 155513281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).