N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide

C26H38BrN3O2 — CID 4043236

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
SMILESCCCCC(=O)N(CCC)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C26H38BrN3O2/c1-4-7-11-25(31)29(16-6-3)21-26(32)30(17-8-5-2)20-24-10-9-18-28(24)19-22-12-14-23(27)15-13-22/h9-10,12-15,18H,4-8,11,16-17,19-21H2,1-3H3
InChIKeyUQBMXWOYSGVZJS-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.86
Rot. Bonds14

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide (PubChem CID 4043236) has the molecular formula C26H38BrN3O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
PubChem CID4043236
Molecular FormulaC26H38BrN3O2
Molecular Weight504.51 g/mol
Exact Mass503.21
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
SMILESCCCCC(=O)N(CCC)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C26H38BrN3O2/c1-4-7-11-25(31)29(16-6-3)21-26(32)30(17-8-5-2)20-24-10-9-18-28(24)19-22-12-14-23(27)15-13-22/h9-10,12-15,18H,4-8,11,16-17,19-21H2,1-3H3
InChIKeyUQBMXWOYSGVZJS-UHFFFAOYSA-N
XLogP5.86
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3509351
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 3428711
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]acetamide
CID 3906128
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide (CID 4043236) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide is CCCCC(=O)N(CCC)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide?
The InChIKey is UQBMXWOYSGVZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN3O2/c1-4-7-11-25(31)29(16-6-3)21-26(32)30(17-8-5-2)20-24-10-9-18-28(24)19-22-12-14-23(27)15-13-22/h9-10,12-15,18H,4-8,11,16-17,19-21H2,1-3H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide has a molecular weight of 504.51 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide is sourced from PubChem (CID 4043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).