(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate

C21H27N3O6S — CID 122507040

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
SMILESCC(=NNC(=O)CC(C)(C)S)c1ccc(OCCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H27N3O6S/c1-14(22-23-17(25)13-21(2,3)31)15-6-8-16(9-7-15)29-12-4-5-20(28)30-24-18(26)10-11-19(24)27/h6-9,31H,4-5,10-13H2,1-3H3,(H,23,25)
InChIKeySKPANQANENITPF-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.39
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate (PubChem CID 122507040) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
PubChem CID122507040
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
SMILESCC(=NNC(=O)CC(C)(C)S)c1ccc(OCCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H27N3O6S/c1-14(22-23-17(25)13-21(2,3)31)15-6-8-16(9-7-15)29-12-4-5-20(28)30-24-18(26)10-11-19(24)27/h6-9,31H,4-5,10-13H2,1-3H3,(H,23,25)
InChIKeySKPANQANENITPF-UHFFFAOYSA-N
XLogP2.39
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 155398941
(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate
CID 158696950
4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid
CID 155398985
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
CID 172941362
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 172964919
(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-methyl-2-sulfanylpropyl)amino]-5-[[(2-methyl-2-sulfanylpropyl)amino]methyl]hexoxy]benzoate
CID 3083282
N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide
CID 134266529
(2,5-dioxopyrrolidin-1-yl) 4-[4-[(Z)-N-[[2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
CID 86718400
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate (CID 122507040) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate is CC(=NNC(=O)CC(C)(C)S)c1ccc(OCCCC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate?
The InChIKey is SKPANQANENITPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-14(22-23-17(25)13-21(2,3)31)15-6-8-16(9-7-15)29-12-4-5-20(28)30-24-18(26)10-11-19(24)27/h6-9,31H,4-5,10-13H2,1-3H3,(H,23,25).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate has a molecular weight of 449.53 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate is sourced from PubChem (CID 122507040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).