ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate

C80H78N6O13S — CID 59271174

IUPACethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate
SMILESCCCCCCCC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(SCCCCOc4ccc(C(=O)c5ccc6c(c5)c5cc(C(CCC(=O)OCC)=NOC(C)=O)ccc5n6-c5ccc(/C(C)=N/OC(C)=O)cc5)cc4)cc3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
InChIInChI=1S/C80H78N6O13S/c1-9-11-12-13-14-17-72(83-98-54(7)89)60-26-39-74-68(46-60)70-49-63(29-42-76(70)85(74)64-30-18-56(19-31-64)50(3)81-96-52(5)87)80(93)59-24-36-67(37-25-59)100-45-16-15-44-95-66-34-22-58(23-35-66)79(92)62-28-41-77-71(48-62)69-47-61(73(84-99-55(8)90)38-43-78(91)94-10-2)27-40-75(69)86(77)65-32-20-57(21-33-65)51(4)82-97-53(6)88/h18-37,39-42,46-49H,9-17,38,43-45H2,1-8H3/b81-50+,82-51+,83-72?,84-73?
InChIKeyRVLOISMVEZXPPU-HFSOHJTOSA-N
MW1363.60 g/mol
LogP17.11
Rot. Bonds31

About ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate

ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate (PubChem CID 59271174) has the molecular formula C80H78N6O13S and a molecular weight of 1363.60 g/mol. Its IUPAC name is ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate.

Molecular Properties

Compound Nameethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate
PubChem CID59271174
Molecular FormulaC80H78N6O13S
Molecular Weight1363.60 g/mol
Exact Mass1362.53
IUPAC Nameethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate
SMILESCCCCCCCC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(SCCCCOc4ccc(C(=O)c5ccc6c(c5)c5cc(C(CCC(=O)OCC)=NOC(C)=O)ccc5n6-c5ccc(/C(C)=N/OC(C)=O)cc5)cc4)cc3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
InChIInChI=1S/C80H78N6O13S/c1-9-11-12-13-14-17-72(83-98-54(7)89)60-26-39-74-68(46-60)70-49-63(29-42-76(70)85(74)64-30-18-56(19-31-64)50(3)81-96-52(5)87)80(93)59-24-36-67(37-25-59)100-45-16-15-44-95-66-34-22-58(23-35-66)79(92)62-28-41-77-71(48-62)69-47-61(73(84-99-55(8)90)38-43-78(91)94-10-2)27-40-75(69)86(77)65-32-20-57(21-33-65)51(4)82-97-53(6)88/h18-37,39-42,46-49H,9-17,38,43-45H2,1-8H3/b81-50+,82-51+,83-72?,84-73?
InChIKeyRVLOISMVEZXPPU-HFSOHJTOSA-N
XLogP17.11
TPSA234.17 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.60
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59271196
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172835723
[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 142702125
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
methyl (4E)-4-[4-[3-[(Z)-N-acetyloxy-C-[(5Z)-5-acetyloxyimino-5-[9-[4-[(E)-N-acetyloxy-C-(3-methoxy-3-oxopropyl)carbonimidoyl]phenyl]-6-[4-butan-2-yloxy-3-(oxan-2-yloxy)benzoyl]carbazol-3-yl]pentyl]carbonimidoyl]-6-(3-cyclohexyloxy-4-methoxybenzoyl)carbazol-9-yl]phenyl]-4-acetyloxyiminobutanoate
CID 59271188
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
1-[9-ethyl-6-[4-(hydroxymethoxy)benzoyl]carbazol-3-yl]hexan-1-one
CID 166731440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate?
The IUPAC name of ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate (CID 59271174) is ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate.
What is the SMILES notation for ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate?
The canonical SMILES for ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate is CCCCCCCC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(SCCCCOc4ccc(C(=O)c5ccc6c(c5)c5cc(C(CCC(=O)OCC)=NOC(C)=O)ccc5n6-c5ccc(/C(C)=N/OC(C)=O)cc5)cc4)cc3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1.
What is the InChIKey of ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate?
The InChIKey is RVLOISMVEZXPPU-HFSOHJTOSA-N. The full InChI is InChI=1S/C80H78N6O13S/c1-9-11-12-13-14-17-72(83-98-54(7)89)60-26-39-74-68(46-60)70-49-63(29-42-76(70)85(74)64-30-18-56(19-31-64)50(3)81-96-52(5)87)80(93)59-24-36-67(37-25-59)100-45-16-15-44-95-66-34-22-58(23-35-66)79(92)62-28-41-77-71(48-62)69-47-61(73(84-99-55(8)90)38-43-78(91)94-10-2)27-40-75(69)86(77)65-32-20-57(21-33-65)51(4)82-97-53(6)88/h18-37,39-42,46-49H,9-17,38,43-45H2,1-8H3/b81-50+,82-51+,83-72?,84-73?.
What are the key properties of ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate?
ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate has a molecular weight of 1363.60 g/mol, XLogP of 17.11, 31 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate is sourced from PubChem (CID 59271174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).