(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one

C28H54N4O2 — CID 11454420

IUPAC(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one
SMILESCCCCCCC[C@@H]1CC(=O)N(CCCCN2CCCN[C@H](CCCCC)CC2=O)CCCN1
InChIInChI=1S/C28H54N4O2/c1-3-5-7-8-10-16-26-24-28(34)32(22-14-18-30-26)20-12-11-19-31-21-13-17-29-25(23-27(31)33)15-9-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m1/s1
InChIKeyMMZYGGYTZKDTCP-CLJLJLNGSA-N
MW478.77 g/mol
LogP4.87
Rot. Bonds15

About (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one

(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one (PubChem CID 11454420) has the molecular formula C28H54N4O2 and a molecular weight of 478.77 g/mol. Its IUPAC name is (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one
PubChem CID11454420
Molecular FormulaC28H54N4O2
Molecular Weight478.77 g/mol
Exact Mass478.42
IUPAC Name(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one
SMILESCCCCCCC[C@@H]1CC(=O)N(CCCCN2CCCN[C@H](CCCCC)CC2=O)CCCN1
InChIInChI=1S/C28H54N4O2/c1-3-5-7-8-10-16-26-24-28(34)32(22-14-18-30-26)20-12-11-19-31-21-13-17-29-25(23-27(31)33)15-9-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m1/s1
InChIKeyMMZYGGYTZKDTCP-CLJLJLNGSA-N
XLogP4.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.77
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-heptyl-1,5-diazonan-2-one
CID 10988412
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CID 158904818
4-methyl-1-octylpiperidin-2-one
CID 139271548
1-hexylpiperazin-2-one
CID 62311409
(2S)-2-hexylpyrrolidine
CID 7047826
8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
CID 10303159
1,2-didodecyl-1,3-diazinane
CID 70559928
2-tetradecylpiperidine
CID 151771246
4-chloro-1-hexylpyrrolidin-2-one
CID 168687403
3-ethyl-1-octyl-1,4-diazepane
CID 64871697
3-methyl-1-nonylpiperazin-2-one
CID 63608174

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one?
The IUPAC name of (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one (CID 11454420) is (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one.
What is the SMILES notation for (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one?
The canonical SMILES for (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one is CCCCCCC[C@@H]1CC(=O)N(CCCCN2CCCN[C@H](CCCCC)CC2=O)CCCN1.
What is the InChIKey of (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one?
The InChIKey is MMZYGGYTZKDTCP-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H54N4O2/c1-3-5-7-8-10-16-26-24-28(34)32(22-14-18-30-26)20-12-11-19-31-21-13-17-29-25(23-27(31)33)15-9-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one?
(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one has a molecular weight of 478.77 g/mol, XLogP of 4.87, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one is sourced from PubChem (CID 11454420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).