(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide

C21H23Cl2N3O3 — CID 141246912

IUPAC(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C)c1)N1CC(Oc2cccc(Cl)c2Cl)=CC1=O
InChIInChI=1S/C21H23Cl2N3O3/c1-13(2)9-17(21(28)24-14-7-8-25(3)11-14)26-12-15(10-19(26)27)29-18-6-4-5-16(22)20(18)23/h4-8,10-11,13,17H,9,12H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyGUKHPZWLMKPXQK-KRWDZBQOSA-N
MW436.34 g/mol
LogP4.49
Rot. Bonds7

About (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide

(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide (PubChem CID 141246912) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
PubChem CID141246912
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C)c1)N1CC(Oc2cccc(Cl)c2Cl)=CC1=O
InChIInChI=1S/C21H23Cl2N3O3/c1-13(2)9-17(21(28)24-14-7-8-25(3)11-14)26-12-15(10-19(26)27)29-18-6-4-5-16(22)20(18)23/h4-8,10-11,13,17H,9,12H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyGUKHPZWLMKPXQK-KRWDZBQOSA-N
XLogP4.49
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 67504757
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)
CID 141246937
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900217
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one
CID 160690807
(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
CID 66894447
(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide
CID 143878691
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
CID 66894953
methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
CID 66893466
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide
CID 66899999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide?
The IUPAC name of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide (CID 141246912) is (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide.
What is the SMILES notation for (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide?
The canonical SMILES for (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide is CC(C)C[C@@H](C(=O)Nc1ccn(C)c1)N1CC(Oc2cccc(Cl)c2Cl)=CC1=O.
What is the InChIKey of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide?
The InChIKey is GUKHPZWLMKPXQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-13(2)9-17(21(28)24-14-7-8-25(3)11-14)26-12-15(10-19(26)27)29-18-6-4-5-16(22)20(18)23/h4-8,10-11,13,17H,9,12H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide?
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide has a molecular weight of 436.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide is sourced from PubChem (CID 141246912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).