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

C90H92N6O19 — CID 59271188

IUPACmethyl (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
SMILESCCC(C)Oc1ccc(C(=O)c2ccc3c(c2)c2cc(/C(CCCC/C(=N/OC(C)=O)c4ccc5c(c4)c4cc(C(=O)c6ccc(OC)c(OC7CCCCC7)c6)ccc4n5-c4ccc(/C(CCC(=O)OC)=N/OC(C)=O)cc4)=N\OC(C)=O)ccc2n3-c2ccc(/C(CCC(=O)OC)=N/OC(C)=O)cc2)cc1OC1CCCCO1
InChIInChI=1S/C90H92N6O19/c1-10-54(2)109-83-44-32-66(53-85(83)111-88-22-16-17-47-108-88)90(104)64-30-42-81-73(51-64)71-49-62(28-40-79(71)96(81)68-35-25-60(26-36-68)77(94-115-58(6)100)38-46-87(102)107-9)75(92-113-56(4)98)21-15-14-20-74(91-112-55(3)97)61-27-39-78-70(48-61)72-50-63(89(103)65-31-43-82(105-7)84(52-65)110-69-18-12-11-13-19-69)29-41-80(72)95(78)67-33-23-59(24-34-67)76(93-114-57(5)99)37-45-86(101)106-8/h23-36,39-44,48-54,69,88H,10-22,37-38,45-47H2,1-9H3/b91-74-,92-75-,93-76+,94-77+
InChIKeyGWODMEVGJZAVLS-CWXHOHAPSA-N
MW1561.75 g/mol
LogP17.38
Rot. Bonds33

About 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

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 (PubChem CID 59271188) has the molecular formula C90H92N6O19 and a molecular weight of 1561.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59271188
Molecular FormulaC90H92N6O19
Molecular Weight1561.75 g/mol
Exact Mass1560.64
IUPAC Namemethyl (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
SMILESCCC(C)Oc1ccc(C(=O)c2ccc3c(c2)c2cc(/C(CCCC/C(=N/OC(C)=O)c4ccc5c(c4)c4cc(C(=O)c6ccc(OC)c(OC7CCCCC7)c6)ccc4n5-c4ccc(/C(CCC(=O)OC)=N/OC(C)=O)cc4)=N\OC(C)=O)ccc2n3-c2ccc(/C(CCC(=O)OC)=N/OC(C)=O)cc2)cc1OC1CCCCO1
InChIInChI=1S/C90H92N6O19/c1-10-54(2)109-83-44-32-66(53-85(83)111-88-22-16-17-47-108-88)90(104)64-30-42-81-73(51-64)71-49-62(28-40-79(71)96(81)68-35-25-60(26-36-68)77(94-115-58(6)100)38-46-87(102)107-9)75(92-113-56(4)98)21-15-14-20-74(91-112-55(3)97)61-27-39-78-70(48-61)72-50-63(89(103)65-31-43-82(105-7)84(52-65)110-69-18-12-11-13-19-69)29-41-80(72)95(78)67-33-23-59(24-34-67)76(93-114-57(5)99)37-45-86(101)106-8/h23-36,39-44,48-54,69,88H,10-22,37-38,45-47H2,1-9H3/b91-74-,92-75-,93-76+,94-77+
InChIKeyGWODMEVGJZAVLS-CWXHOHAPSA-N
XLogP17.38
TPSA297.39 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.75
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 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 with MolForge

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Related Compounds

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CID 121005777
(NZ)-N-[2-chloro-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylidene]hydroxylamine
CID 87638358
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821
4-methoxy-N-methyl-N-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 45194364
2-[butan-2-yl-(3-cyclopentyloxy-4-methoxybenzoyl)amino]acetic acid
CID 120529887
2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane
CID 46182882
[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate
CID 173256484
2-(3-cyclohexyloxy-4-methoxyphenyl)-N-ethyl-2-methylmorpholine-4-carboxamide
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[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Oc1ccc(C(=O)c2ccc3c(c2)c2cc(/C(CCCC/C(=N/OC(C)=O)c4ccc5c(c4)c4cc(C(=O)c6ccc(OC)c(OC7CCCCC7)c6)ccc4n5-c4ccc(/C(CCC(=O)OC)=N/OC(C)=O)cc4)=N\OC(C)=O)ccc2n3-c2ccc(/C(CCC(=O)OC)=N/OC(C)=O)cc2)cc1OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is GWODMEVGJZAVLS-CWXHOHAPSA-N. The full InChI is InChI=1S/C90H92N6O19/c1-10-54(2)109-83-44-32-66(53-85(83)111-88-22-16-17-47-108-88)90(104)64-30-42-81-73(51-64)71-49-62(28-40-79(71)96(81)68-35-25-60(26-36-68)77(94-115-58(6)100)38-46-87(102)107-9)75(92-113-56(4)98)21-15-14-20-74(91-112-55(3)97)61-27-39-78-70(48-61)72-50-63(89(103)65-31-43-82(105-7)84(52-65)110-69-18-12-11-13-19-69)29-41-80(72)95(78)67-33-23-59(24-34-67)76(93-114-57(5)99)37-45-86(101)106-8/h23-36,39-44,48-54,69,88H,10-22,37-38,45-47H2,1-9H3/b91-74-,92-75-,93-76+,94-77+.
What are the key properties of 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?
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 has a molecular weight of 1561.75 g/mol, XLogP of 17.38, 33 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59271188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).