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

C27H39BrN4O4 — CID 3471865

IUPACethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCC)C(=O)NCC(=O)OCC
InChIInChI=1S/C27H39BrN4O4/c1-4-7-15-31(20-24-10-9-17-30(24)19-22-11-13-23(28)14-12-22)25(33)21-32(16-8-5-2)27(35)29-18-26(34)36-6-3/h9-14,17H,4-8,15-16,18-21H2,1-3H3,(H,29,35)
InChIKeyGAPXDKOREBVVSN-UHFFFAOYSA-N
MW563.54 g/mol
LogP4.80
Rot. Bonds15

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

ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate (PubChem CID 3471865) has the molecular formula C27H39BrN4O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
PubChem CID3471865
Molecular FormulaC27H39BrN4O4
Molecular Weight563.54 g/mol
Exact Mass562.22
IUPAC Nameethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCC)C(=O)NCC(=O)OCC
InChIInChI=1S/C27H39BrN4O4/c1-4-7-15-31(20-24-10-9-17-30(24)19-22-11-13-23(28)14-12-22)25(33)21-32(16-8-5-2)27(35)29-18-26(34)36-6-3/h9-14,17H,4-8,15-16,18-21H2,1-3H3,(H,29,35)
InChIKeyGAPXDKOREBVVSN-UHFFFAOYSA-N
XLogP4.80
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3509351
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]-N-propylpentanamide
CID 4043236
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-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
CID 3638680
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]-N-propylhexanamide
CID 4530699
ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 3650209
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42770192
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
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-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5115521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate (CID 3471865) is ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCC)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?
The InChIKey is GAPXDKOREBVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BrN4O4/c1-4-7-15-31(20-24-10-9-17-30(24)19-22-11-13-23(28)14-12-22)25(33)21-32(16-8-5-2)27(35)29-18-26(34)36-6-3/h9-14,17H,4-8,15-16,18-21H2,1-3H3,(H,29,35).
What are the key properties of ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate has a molecular weight of 563.54 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate is sourced from PubChem (CID 3471865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).