1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid

C25H36N2O4 — CID 91506630

IUPAC1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)CO)n2C)cc1
InChIInChI=1S/C21H30N2O2.C4H6O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24;1-2-3-4(5)6/h7-12,24H,4-6,13-15,22H2,1-3H3;2-3H,1H3,(H,5,6)/b;3-2+/t21-;/m1./s1
InChIKeyBJBZRHPTWHNDRH-KCLGTMRDSA-N
MW428.57 g/mol
LogP3.83
Rot. Bonds10

About 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid (PubChem CID 91506630) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid.

Molecular Properties

Compound Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
PubChem CID91506630
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
SMILESC/C=C/C(=O)O.Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)CO)n2C)cc1
InChIInChI=1S/C21H30N2O2.C4H6O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24;1-2-3-4(5)6/h7-12,24H,4-6,13-15,22H2,1-3H3;2-3H,1H3,(H,5,6)/b;3-2+/t21-;/m1./s1
InChIKeyBJBZRHPTWHNDRH-KCLGTMRDSA-N
XLogP3.83
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
1-[5-[(2R)-2-amino-4-hydroxy-2-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
CID 146159861
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
CID 59746943
(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one
CID 143620304
1-[5-(4-hydroxypentyl)-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
CID 150433218
[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672908
(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentyl)pyrrol-2-yl]butan-1-ol
CID 66672809
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
2-amino-4-[4-(4-butylphenyl)phenyl]-2-methylbutan-1-ol
CID 69430601
[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10173336

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid?
The IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid (CID 91506630) is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid.
What is the SMILES notation for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid?
The canonical SMILES for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid is C/C=C/C(=O)O.Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)CO)n2C)cc1.
What is the InChIKey of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid?
The InChIKey is BJBZRHPTWHNDRH-KCLGTMRDSA-N. The full InChI is InChI=1S/C21H30N2O2.C4H6O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24;1-2-3-4(5)6/h7-12,24H,4-6,13-15,22H2,1-3H3;2-3H,1H3,(H,5,6)/b;3-2+/t21-;/m1./s1.
What are the key properties of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid?
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid has a molecular weight of 428.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid is sourced from PubChem (CID 91506630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).