ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate

C27H38BrN3O5 — CID 3509351

IUPACethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)CCC(=O)OCC
InChIInChI=1S/C27H38BrN3O5/c1-4-6-15-30(20-24-8-7-16-29(24)19-22-9-11-23(28)12-10-22)26(33)21-31(17-18-35-3)25(32)13-14-27(34)36-5-2/h7-12,16H,4-6,13-15,17-21H2,1-3H3
InChIKeySVAUMSPKTPVICJ-UHFFFAOYSA-N
MW564.52 g/mol
LogP4.25
Rot. Bonds16

About ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate

ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate (PubChem CID 3509351) has the molecular formula C27H38BrN3O5 and a molecular weight of 564.52 g/mol. Its IUPAC name is ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
PubChem CID3509351
Molecular FormulaC27H38BrN3O5
Molecular Weight564.52 g/mol
Exact Mass563.20
IUPAC Nameethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)CCC(=O)OCC
InChIInChI=1S/C27H38BrN3O5/c1-4-6-15-30(20-24-8-7-16-29(24)19-22-9-11-23(28)12-10-22)26(33)21-31(17-18-35-3)25(32)13-14-27(34)36-5-2/h7-12,16H,4-6,13-15,17-21H2,1-3H3
InChIKeySVAUMSPKTPVICJ-UHFFFAOYSA-N
XLogP4.25
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
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-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3601595
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]acetamide
CID 3906128
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]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912
ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4553190
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-methoxyethyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 3967967
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5115521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate (CID 3509351) is ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate?
The InChIKey is SVAUMSPKTPVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN3O5/c1-4-6-15-30(20-24-8-7-16-29(24)19-22-9-11-23(28)12-10-22)26(33)21-31(17-18-35-3)25(32)13-14-27(34)36-5-2/h7-12,16H,4-6,13-15,17-21H2,1-3H3.
What are the key properties of ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate?
ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate has a molecular weight of 564.52 g/mol, XLogP of 4.25, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 3509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).