2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate

C38H52N4O8 — CID 164729511

IUPAC2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate
SMILESCCCCC(CC)C(=O)Nc1cc(N(CCOC(C)=O)CCOC(=O)C2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(C(C)C)N=C2CC)C1=O
InChIInChI=1S/C38H52N4O8/c1-7-10-13-25(8-2)36(46)39-30-22-27(41(18-20-49-24(6)43)19-21-50-38(48)26-14-11-12-15-26)16-17-28(30)31-34(44)33(35(31)45)32-29(9-3)40-42(23(4)5)37(32)47/h16-17,22-23,25-26,44H,7-15,18-21H2,1-6H3,(H,39,46)/b33-32+
InChIKeyQVWNLIRRCOABHX-ULIFNZDWSA-N
MW692.85 g/mol
LogP6.11
Rot. Bonds17

About 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate

2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate (PubChem CID 164729511) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate
PubChem CID164729511
Molecular FormulaC38H52N4O8
Molecular Weight692.85 g/mol
Exact Mass692.38
IUPAC Name2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate
SMILESCCCCC(CC)C(=O)Nc1cc(N(CCOC(C)=O)CCOC(=O)C2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(C(C)C)N=C2CC)C1=O
InChIInChI=1S/C38H52N4O8/c1-7-10-13-25(8-2)36(46)39-30-22-27(41(18-20-49-24(6)43)19-21-50-38(48)26-14-11-12-15-26)16-17-28(30)31-34(44)33(35(31)45)32-29(9-3)40-42(23(4)5)37(32)47/h16-17,22-23,25-26,44H,7-15,18-21H2,1-6H3,(H,39,46)/b33-32+
InChIKeyQVWNLIRRCOABHX-ULIFNZDWSA-N
XLogP6.11
TPSA154.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3E)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 154595564
N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide
CID 166592151
2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 162287767
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 154595540
2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate
CID 162287920
N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
CID 155648604
N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
CID 167335099
[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium
CID 170528925
[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium
CID 134295491
[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 157290007
[(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
CID 137295912

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate (CID 164729511) is 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate is CCCCC(CC)C(=O)Nc1cc(N(CCOC(C)=O)CCOC(=O)C2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(C(C)C)N=C2CC)C1=O.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate?
The InChIKey is QVWNLIRRCOABHX-ULIFNZDWSA-N. The full InChI is InChI=1S/C38H52N4O8/c1-7-10-13-25(8-2)36(46)39-30-22-27(41(18-20-49-24(6)43)19-21-50-38(48)26-14-11-12-15-26)16-17-28(30)31-34(44)33(35(31)45)32-29(9-3)40-42(23(4)5)37(32)47/h16-17,22-23,25-26,44H,7-15,18-21H2,1-6H3,(H,39,46)/b33-32+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate?
2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate has a molecular weight of 692.85 g/mol, XLogP of 6.11, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-3-(2-ethylhexanoylamino)-4-[(3E)-3-(3-ethyl-5-oxo-1-propan-2-ylpyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]anilino]ethyl cyclopentanecarboxylate is sourced from PubChem (CID 164729511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).