[(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate

C41H52N6O6S — CID 155208296

IUPAC[(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)O/N=C(\CCC#N)COCc2ccc(Sc3ccc(C(=O)/C(CCC#N)=N/OC(=O)N4CCC(C(C)C)CC4)cc3)cc2)CC1
InChIInChI=1S/C41H52N6O6S/c1-29(2)32-17-23-46(24-18-32)40(49)52-44-35(7-5-21-42)28-51-27-31-9-13-36(14-10-31)54-37-15-11-34(12-16-37)39(48)38(8-6-22-43)45-53-41(50)47-25-19-33(20-26-47)30(3)4/h9-16,29-30,32-33H,5-8,17-20,23-28H2,1-4H3/b44-35+,45-38+
InChIKeyIVUVNDOUTYCDJC-DJGMRNKPSA-N
MW756.97 g/mol
LogP8.87
Rot. Bonds16

About [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate

[(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 155208296) has the molecular formula C41H52N6O6S and a molecular weight of 756.97 g/mol. Its IUPAC name is [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate
PubChem CID155208296
Molecular FormulaC41H52N6O6S
Molecular Weight756.97 g/mol
Exact Mass756.37
IUPAC Name[(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)O/N=C(\CCC#N)COCc2ccc(Sc3ccc(C(=O)/C(CCC#N)=N/OC(=O)N4CCC(C(C)C)CC4)cc3)cc2)CC1
InChIInChI=1S/C41H52N6O6S/c1-29(2)32-17-23-46(24-18-32)40(49)52-44-35(7-5-21-42)28-51-27-31-9-13-36(14-10-31)54-37-15-11-34(12-16-37)39(48)38(8-6-22-43)45-53-41(50)47-25-19-33(20-26-47)30(3)4/h9-16,29-30,32-33H,5-8,17-20,23-28H2,1-4H3/b44-35+,45-38+
InChIKeyIVUVNDOUTYCDJC-DJGMRNKPSA-N
XLogP8.87
TPSA157.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
CID 89025808
CID 89025808
5-(4-propan-2-ylpiperidine-1-carbonyl)furan-2-carboxylic acid
CID 113354315
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 143016187
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
CID 143709693
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate (CID 155208296) is [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1CCN(C(=O)O/N=C(\CCC#N)COCc2ccc(Sc3ccc(C(=O)/C(CCC#N)=N/OC(=O)N4CCC(C(C)C)CC4)cc3)cc2)CC1.
What is the InChIKey of [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is IVUVNDOUTYCDJC-DJGMRNKPSA-N. The full InChI is InChI=1S/C41H52N6O6S/c1-29(2)32-17-23-46(24-18-32)40(49)52-44-35(7-5-21-42)28-51-27-31-9-13-36(14-10-31)54-37-15-11-34(12-16-37)39(48)38(8-6-22-43)45-53-41(50)47-25-19-33(20-26-47)30(3)4/h9-16,29-30,32-33H,5-8,17-20,23-28H2,1-4H3/b44-35+,45-38+.
What are the key properties of [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate?
[(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 756.97 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-cyano-1-[[4-[4-[(2E)-4-cyano-2-(4-propan-2-ylpiperidine-1-carbonyl)oxyiminobutanoyl]phenyl]sulfanylphenyl]methoxy]butan-2-ylidene]amino] 4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 155208296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).