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

C27H40BrN3O2 — CID 4530699

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C27H40BrN3O2/c1-4-7-9-12-26(32)30(17-6-3)22-27(33)31(18-8-5-2)21-25-11-10-19-29(25)20-23-13-15-24(28)16-14-23/h10-11,13-16,19H,4-9,12,17-18,20-22H2,1-3H3
InChIKeyVRBSOPCOHZSALW-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.25
Rot. Bonds15

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide (PubChem CID 4530699) has the molecular formula C27H40BrN3O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
PubChem CID4530699
Molecular FormulaC27H40BrN3O2
Molecular Weight518.54 g/mol
Exact Mass517.23
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C27H40BrN3O2/c1-4-7-9-12-26(32)30(17-6-3)22-27(33)31(18-8-5-2)21-25-11-10-19-29(25)20-23-13-15-24(28)16-14-23/h10-11,13-16,19H,4-9,12,17-18,20-22H2,1-3H3
InChIKeyVRBSOPCOHZSALW-UHFFFAOYSA-N
XLogP6.25
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
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
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 3428711
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-propylhexanamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide (CID 4530699) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide is CCCCCC(=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-propylhexanamide?
The InChIKey is VRBSOPCOHZSALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BrN3O2/c1-4-7-9-12-26(32)30(17-6-3)22-27(33)31(18-8-5-2)21-25-11-10-19-29(25)20-23-13-15-24(28)16-14-23/h10-11,13-16,19H,4-9,12,17-18,20-22H2,1-3H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide has a molecular weight of 518.54 g/mol, XLogP of 6.25, 15 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-propylhexanamide is sourced from PubChem (CID 4530699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).