N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide

C25H37N3O4 — CID 91027853

IUPACN-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide
SMILESCCC(CC)(c1cc(O)n(CCCC(=O)Nc2ccccc2N(C)C(C)=O)c1O)C(C)C
InChIInChI=1S/C25H37N3O4/c1-7-25(8-2,17(3)4)19-16-23(31)28(24(19)32)15-11-14-22(30)26-20-12-9-10-13-21(20)27(6)18(5)29/h9-10,12-13,16-17,31-32H,7-8,11,14-15H2,1-6H3,(H,26,30)
InChIKeyUBHJCVMGAAYVDQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.01
Rot. Bonds10

About N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide

N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide (PubChem CID 91027853) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide.

Molecular Properties

Compound NameN-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide
PubChem CID91027853
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC NameN-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide
SMILESCCC(CC)(c1cc(O)n(CCCC(=O)Nc2ccccc2N(C)C(C)=O)c1O)C(C)C
InChIInChI=1S/C25H37N3O4/c1-7-25(8-2,17(3)4)19-16-23(31)28(24(19)32)15-11-14-22(30)26-20-12-9-10-13-21(20)27(6)18(5)29/h9-10,12-13,16-17,31-32H,7-8,11,14-15H2,1-6H3,(H,26,30)
InChIKeyUBHJCVMGAAYVDQ-UHFFFAOYSA-N
XLogP5.01
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dihydroxypyrrol-1-yl)-N-(2-piperidin-4-ylphenyl)propanamide
CID 54165128
(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide
CID 54364843
1-[1-(4-Tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90930885
N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide
CID 91014117
4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)-N-[2-[methyl(propanoyl)amino]phenyl]butanamide
CID 91381429
N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide
CID 123430627
N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 123808160
N-[2-(2,5-dihydroxypyrrol-1-yl)phenyl]-2-phenylbutanamide
CID 91929661
N-[(Z)-2-(1-tert-butyl-2-hydroxy-5-phenylpyrrol-3-yl)ethenyl]-2,2-diethylbutanamide
CID 101340279

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide?
The IUPAC name of N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide (CID 91027853) is N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide.
What is the SMILES notation for N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide?
The canonical SMILES for N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide is CCC(CC)(c1cc(O)n(CCCC(=O)Nc2ccccc2N(C)C(C)=O)c1O)C(C)C.
What is the InChIKey of N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide?
The InChIKey is UBHJCVMGAAYVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-7-25(8-2,17(3)4)19-16-23(31)28(24(19)32)15-11-14-22(30)26-20-12-9-10-13-21(20)27(6)18(5)29/h9-10,12-13,16-17,31-32H,7-8,11,14-15H2,1-6H3,(H,26,30).
What are the key properties of N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide?
N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide has a molecular weight of 443.59 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide is sourced from PubChem (CID 91027853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).