cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate

C31H49N3O6 — CID 143322108

IUPACcyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate
SMILESCON(CC(=O)OC1CCCC1)Cc1ccc(NC(=O)CCCCCCC(=O)NOCC2CCCCCC2)cc1
InChIInChI=1S/C31H49N3O6/c1-38-34(23-31(37)40-28-14-10-11-15-28)22-25-18-20-27(21-19-25)32-29(35)16-8-4-5-9-17-30(36)33-39-24-26-12-6-2-3-7-13-26/h18-21,26,28H,2-17,22-24H2,1H3,(H,32,35)(H,33,36)
InChIKeyRVQCVGGNAIKCFA-UHFFFAOYSA-N
MW559.75 g/mol
LogP5.83
Rot. Bonds17

About cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate

cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate (PubChem CID 143322108) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate
PubChem CID143322108
Molecular FormulaC31H49N3O6
Molecular Weight559.75 g/mol
Exact Mass559.36
IUPAC Namecyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate
SMILESCON(CC(=O)OC1CCCC1)Cc1ccc(NC(=O)CCCCCCC(=O)NOCC2CCCCCC2)cc1
InChIInChI=1S/C31H49N3O6/c1-38-34(23-31(37)40-28-14-10-11-15-28)22-25-18-20-27(21-19-25)32-29(35)16-8-4-5-9-17-30(36)33-39-24-26-12-6-2-3-7-13-26/h18-21,26,28H,2-17,22-24H2,1H3,(H,32,35)(H,33,36)
InChIKeyRVQCVGGNAIKCFA-UHFFFAOYSA-N
XLogP5.83
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate?
The IUPAC name of cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate (CID 143322108) is cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate.
What is the SMILES notation for cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate?
The canonical SMILES for cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate is CON(CC(=O)OC1CCCC1)Cc1ccc(NC(=O)CCCCCCC(=O)NOCC2CCCCCC2)cc1.
What is the InChIKey of cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate?
The InChIKey is RVQCVGGNAIKCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O6/c1-38-34(23-31(37)40-28-14-10-11-15-28)22-25-18-20-27(21-19-25)32-29(35)16-8-4-5-9-17-30(36)33-39-24-26-12-6-2-3-7-13-26/h18-21,26,28H,2-17,22-24H2,1H3,(H,32,35)(H,33,36).
What are the key properties of cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate?
cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate has a molecular weight of 559.75 g/mol, XLogP of 5.83, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate is sourced from PubChem (CID 143322108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).