methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate

C19H22Cl2N2O5 — CID 142849014

IUPACmethyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
SMILESCOC(=O)CCCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C19H22Cl2N2O5/c1-22(10-12-6-7-14(20)15(21)9-12)18(26)13-11-23(19(27)17(13)25)8-4-3-5-16(24)28-2/h6-7,9,25H,3-5,8,10-11H2,1-2H3
InChIKeyZRKDNDSQLSGSBN-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.95
Rot. Bonds8

About methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate

methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate (PubChem CID 142849014) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
PubChem CID142849014
Molecular FormulaC19H22Cl2N2O5
Molecular Weight429.30 g/mol
Exact Mass428.09
IUPAC Namemethyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
SMILESCOC(=O)CCCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C19H22Cl2N2O5/c1-22(10-12-6-7-14(20)15(21)9-12)18(26)13-11-23(19(27)17(13)25)8-4-3-5-16(24)28-2/h6-7,9,25H,3-5,8,10-11H2,1-2H3
InChIKeyZRKDNDSQLSGSBN-UHFFFAOYSA-N
XLogP2.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-1-(2-hydroxyethyl)-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54704636
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide
CID 54704662
N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54704631
butan-2-yloxy-[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl]phosphinic acid
CID 87937898
N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide
CID 142849038
methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate
CID 91604867
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439
1-[2-(2-chlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54698184
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489429
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314727
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate (CID 142849014) is methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate is COC(=O)CCCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate?
The InChIKey is ZRKDNDSQLSGSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5/c1-22(10-12-6-7-14(20)15(21)9-12)18(26)13-11-23(19(27)17(13)25)8-4-3-5-16(24)28-2/h6-7,9,25H,3-5,8,10-11H2,1-2H3.
What are the key properties of methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate?
methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate has a molecular weight of 429.30 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate is sourced from PubChem (CID 142849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).