[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate

C30H34N2O6S — CID 130271916

IUPAC[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)/C(CCC3CCCC3)=N/OC(=O)CC)cc2)cc1
InChIInChI=1S/C30H34N2O6S/c1-4-27(33)37-31-20(3)29(35)22-11-15-24(16-12-22)39-25-17-13-23(14-18-25)30(36)26(32-38-28(34)5-2)19-10-21-8-6-7-9-21/h11-18,21H,4-10,19H2,1-3H3/b31-20+,32-26+
InChIKeyQORBDVIZNZDDIR-BTJSLHBISA-N
MW550.68 g/mol
LogP6.81
Rot. Bonds13

About [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate

[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate (PubChem CID 130271916) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
PubChem CID130271916
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)/C(CCC3CCCC3)=N/OC(=O)CC)cc2)cc1
InChIInChI=1S/C30H34N2O6S/c1-4-27(33)37-31-20(3)29(35)22-11-15-24(16-12-22)39-25-17-13-23(14-18-25)30(36)26(32-38-28(34)5-2)19-10-21-8-6-7-9-21/h11-18,21H,4-10,19H2,1-3H3/b31-20+,32-26+
InChIKeyQORBDVIZNZDDIR-BTJSLHBISA-N
XLogP6.81
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate with MolForge

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Related Compounds

[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 118902042
[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate
CID 130271917
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902051
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
CID 58599131
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
CID 175975963
[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 145376679
[(E)-[1-[4-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283566
5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
CID 137469341
[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 142736811
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
The IUPAC name of [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate (CID 130271916) is [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate is CCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)/C(CCC3CCCC3)=N/OC(=O)CC)cc2)cc1.
What is the InChIKey of [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
The InChIKey is QORBDVIZNZDDIR-BTJSLHBISA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-4-27(33)37-31-20(3)29(35)22-11-15-24(16-12-22)39-25-17-13-23(14-18-25)30(36)26(32-38-28(34)5-2)19-10-21-8-6-7-9-21/h11-18,21H,4-10,19H2,1-3H3/b31-20+,32-26+.
What are the key properties of [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate?
[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate has a molecular weight of 550.68 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate is sourced from PubChem (CID 130271916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).