(E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)

C76H92N8O14 — CID 131715086

IUPAC(E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)C(Cc2ccccc2)Oc2ccc(CCOCC3CC3)cc2)cc1.CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)C(Cc2ccccc2)Oc2ccc(CCOCC3CC3)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C36H44N4O5.C4H4O4/c2*1-25-21-35(43)39-40-36(25)29-11-13-30(14-12-29)38-34(42)17-19-37-23-32(41)33(22-27-5-3-2-4-6-27)45-31-15-9-26(10-16-31)18-20-44-24-28-7-8-28;5-3(6)1-2-4(7)8/h2*2-6,9-16,25,28,32-33,37,41H,7-8,17-24H2,1H3,(H,38,42)(H,39,43);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyCKFJNKMVBOCYCS-WXXKFALUSA-N
MW1341.61 g/mol
LogP8.68
Rot. Bonds36

About (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)

(E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide) (PubChem CID 131715086) has the molecular formula C76H92N8O14 and a molecular weight of 1341.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)
PubChem CID131715086
Molecular FormulaC76H92N8O14
Molecular Weight1341.61 g/mol
Exact Mass1340.67
IUPAC Name(E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)C(Cc2ccccc2)Oc2ccc(CCOCC3CC3)cc2)cc1.CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)C(Cc2ccccc2)Oc2ccc(CCOCC3CC3)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C36H44N4O5.C4H4O4/c2*1-25-21-35(43)39-40-36(25)29-11-13-30(14-12-29)38-34(42)17-19-37-23-32(41)33(22-27-5-3-2-4-6-27)45-31-15-9-26(10-16-31)18-20-44-24-28-7-8-28;5-3(6)1-2-4(7)8/h2*2-6,9-16,25,28,32-33,37,41H,7-8,17-24H2,1H3,(H,38,42)(H,39,43);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyCKFJNKMVBOCYCS-WXXKFALUSA-N
XLogP8.68
TPSA317.16 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001341.61
LogP ≤ 58.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide) (CID 131715086) is (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide) is CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)C(Cc2ccccc2)Oc2ccc(CCOCC3CC3)cc2)cc1.CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)C(Cc2ccccc2)Oc2ccc(CCOCC3CC3)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)?
The InChIKey is CKFJNKMVBOCYCS-WXXKFALUSA-N. The full InChI is InChI=1S/2C36H44N4O5.C4H4O4/c2*1-25-21-35(43)39-40-36(25)29-11-13-30(14-12-29)38-34(42)17-19-37-23-32(41)33(22-27-5-3-2-4-6-27)45-31-15-9-26(10-16-31)18-20-44-24-28-7-8-28;5-3(6)1-2-4(7)8/h2*2-6,9-16,25,28,32-33,37,41H,7-8,17-24H2,1H3,(H,38,42)(H,39,43);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide)?
(E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide) has a molecular weight of 1341.61 g/mol, XLogP of 8.68, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(3-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-4-phenylbutyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide) is sourced from PubChem (CID 131715086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).