(2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid

C26H38N2O4 — CID 137465293

IUPAC(2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid
SMILESCCCCCCCC(=O)N1CCCC2(CCN([C@@H](CCc3ccccc3)C(=O)O)C2=O)C1
InChIInChI=1S/C26H38N2O4/c1-2-3-4-5-9-13-23(29)27-18-10-16-26(20-27)17-19-28(25(26)32)22(24(30)31)15-14-21-11-7-6-8-12-21/h6-8,11-12,22H,2-5,9-10,13-20H2,1H3,(H,30,31)/t22-,26?/m0/s1
InChIKeyCUJYVXDVHWEOJN-CHQVSRGASA-N
MW442.60 g/mol
LogP4.27
Rot. Bonds11

About (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid

(2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid (PubChem CID 137465293) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid
PubChem CID137465293
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid
SMILESCCCCCCCC(=O)N1CCCC2(CCN([C@@H](CCc3ccccc3)C(=O)O)C2=O)C1
InChIInChI=1S/C26H38N2O4/c1-2-3-4-5-9-13-23(29)27-18-10-16-26(20-27)17-19-28(25(26)32)22(24(30)31)15-14-21-11-7-6-8-12-21/h6-8,11-12,22H,2-5,9-10,13-20H2,1H3,(H,30,31)/t22-,26?/m0/s1
InChIKeyCUJYVXDVHWEOJN-CHQVSRGASA-N
XLogP4.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-[3-(4-fluorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97156965
(5S)-2-(4-phenoxybutanoyl)-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97122223
2-(2-hydroxyacetyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119069763
2-(3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl)-4-phenylbutanoic acid
CID 67271285
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
7-(2-phenylethyl)-2-[3-(tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56904394
2-[(3-fluorophenyl)methyl]-9-(3-methoxypropanoyl)-2,9-diazaspiro[4.5]decan-1-one
CID 134075130
9-(3-methoxypropanoyl)-2-phenyl-2,9-diazaspiro[4.5]decan-1-one
CID 118738780
2-[2-(N-methylanilino)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 72940304
(5S)-2-[2-(N-methylanilino)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97156605
(5R)-9-acetyl-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid (CID 137465293) is (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid is CCCCCCCC(=O)N1CCCC2(CCN([C@@H](CCc3ccccc3)C(=O)O)C2=O)C1.
What is the InChIKey of (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid?
The InChIKey is CUJYVXDVHWEOJN-CHQVSRGASA-N. The full InChI is InChI=1S/C26H38N2O4/c1-2-3-4-5-9-13-23(29)27-18-10-16-26(20-27)17-19-28(25(26)32)22(24(30)31)15-14-21-11-7-6-8-12-21/h6-8,11-12,22H,2-5,9-10,13-20H2,1H3,(H,30,31)/t22-,26?/m0/s1.
What are the key properties of (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid?
(2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid has a molecular weight of 442.60 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9-octanoyl-1-oxo-2,9-diazaspiro[4.5]decan-2-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 137465293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).