[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate

C54H58N4O12 — CID 11768232

IUPAC[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c2ccc(OC(C)=O)cc2)C(=O)/C=C/c2ccc(OC(C)=O)cc2)C(=O)/C=C/c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C54H58N4O12/c1-39(59)67-47-21-9-43(10-22-47)17-29-51(63)55-33-7-37-57(53(65)31-19-45-13-25-49(26-14-45)69-41(3)61)35-5-6-36-58(54(66)32-20-46-15-27-50(28-16-46)70-42(4)62)38-8-34-56-52(64)30-18-44-11-23-48(24-12-44)68-40(2)60/h9-32H,5-8,33-38H2,1-4H3,(H,55,63)(H,56,64)/b29-17+,30-18+,31-19+,32-20+
InChIKeyRNVDXJKHCXSSRT-BIDHLLRRSA-N
MW955.07 g/mol
LogP6.99
Rot. Bonds25

About [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 11768232) has the molecular formula C54H58N4O12 and a molecular weight of 955.07 g/mol. Its IUPAC name is [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID11768232
Molecular FormulaC54H58N4O12
Molecular Weight955.07 g/mol
Exact Mass954.41
IUPAC Name[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c2ccc(OC(C)=O)cc2)C(=O)/C=C/c2ccc(OC(C)=O)cc2)C(=O)/C=C/c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C54H58N4O12/c1-39(59)67-47-21-9-43(10-22-47)17-29-51(63)55-33-7-37-57(53(65)31-19-45-13-25-49(26-14-45)69-41(3)61)35-5-6-36-58(54(66)32-20-46-15-27-50(28-16-46)70-42(4)62)38-8-34-56-52(64)30-18-44-11-23-48(24-12-44)68-40(2)60/h9-32H,5-8,33-38H2,1-4H3,(H,55,63)(H,56,64)/b29-17+,30-18+,31-19+,32-20+
InChIKeyRNVDXJKHCXSSRT-BIDHLLRRSA-N
XLogP6.99
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.07
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate with MolForge

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Related Compounds

[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 10984033
(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
CID 11147125
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 16655285
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
(E)-N-[3-(dimethylamino)propyl]-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497194
N-(3-aminopropyl)-N-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 162959760
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate (CID 11768232) is [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c2ccc(OC(C)=O)cc2)C(=O)/C=C/c2ccc(OC(C)=O)cc2)C(=O)/C=C/c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is RNVDXJKHCXSSRT-BIDHLLRRSA-N. The full InChI is InChI=1S/C54H58N4O12/c1-39(59)67-47-21-9-43(10-22-47)17-29-51(63)55-33-7-37-57(53(65)31-19-45-13-25-49(26-14-45)69-41(3)61)35-5-6-36-58(54(66)32-20-46-15-27-50(28-16-46)70-42(4)62)38-8-34-56-52(64)30-18-44-11-23-48(24-12-44)68-40(2)60/h9-32H,5-8,33-38H2,1-4H3,(H,55,63)(H,56,64)/b29-17+,30-18+,31-19+,32-20+.
What are the key properties of [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 955.07 g/mol, XLogP of 6.99, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 11768232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).