2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

C15H25N5O5 — CID 22975624

IUPAC2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESNC(N)=NCCCCC(=O)N1CCC2(CC1)CN(CC(=O)O)C(=O)O2
InChIInChI=1S/C15H25N5O5/c16-13(17)18-6-2-1-3-11(21)19-7-4-15(5-8-19)10-20(9-12(22)23)14(24)25-15/h1-10H2,(H,22,23)(H4,16,17,18)
InChIKeyLBOLEDBCJIRBOE-UHFFFAOYSA-N
MW355.40 g/mol
LogP-0.67
Rot. Bonds7

About 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 22975624) has the molecular formula C15H25N5O5 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID22975624
Molecular FormulaC15H25N5O5
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESNC(N)=NCCCCC(=O)N1CCC2(CC1)CN(CC(=O)O)C(=O)O2
InChIInChI=1S/C15H25N5O5/c16-13(17)18-6-2-1-3-11(21)19-7-4-15(5-8-19)10-20(9-12(22)23)14(24)25-15/h1-10H2,(H,22,23)(H4,16,17,18)
InChIKeyLBOLEDBCJIRBOE-UHFFFAOYSA-N
XLogP-0.67
TPSA151.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-8-[3-(2-oxo-1-pyridinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 167849089
2-[8-[6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-6-oxohexanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 173242663
2-[8-[5-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinylidene]pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 173218913
2-[2-oxo-8-(1-pyrrolidin-1-ylcyclopentanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70720267
2-[2-oxo-8-[6-(phenylmethoxycarbonylamino)hexanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 23435706
2-(2-methyl-7-oxo-6-oxa-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 105485391
2-[2-oxo-8-(2-pyrrol-1-ylpentanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70758248
8-(3-aminopropanoyl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70764099
2-(6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)acetic acid
CID 167727227
2-[8-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 59043083
8-(3-aminopropanoyl)-3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154894886
2-[8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70707276

Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid (CID 22975624) is 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid is NC(N)=NCCCCC(=O)N1CCC2(CC1)CN(CC(=O)O)C(=O)O2.
What is the InChIKey of 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is LBOLEDBCJIRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O5/c16-13(17)18-6-2-1-3-11(21)19-7-4-15(5-8-19)10-20(9-12(22)23)14(24)25-15/h1-10H2,(H,22,23)(H4,16,17,18).
What are the key properties of 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 355.40 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 22975624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).