3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C28H33BrClN3O2 — CID 4004556

IUPAC3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)c1cccc(Br)c1)C(C)C
InChIInChI=1S/C28H33BrClN3O2/c1-20(2)16-32(18-25-12-8-14-31(25)17-23-9-5-6-13-26(23)30)27(34)19-33(21(3)4)28(35)22-10-7-11-24(29)15-22/h5-15,20-21H,16-19H2,1-4H3
InChIKeyKEKHGKSGGPVZFT-UHFFFAOYSA-N
MW558.95 g/mol
LogP6.49
Rot. Bonds10

About 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4004556) has the molecular formula C28H33BrClN3O2 and a molecular weight of 558.95 g/mol. Its IUPAC name is 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID4004556
Molecular FormulaC28H33BrClN3O2
Molecular Weight558.95 g/mol
Exact Mass557.14
IUPAC Name3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)c1cccc(Br)c1)C(C)C
InChIInChI=1S/C28H33BrClN3O2/c1-20(2)16-32(18-25-12-8-14-31(25)17-23-9-5-6-13-26(23)30)27(34)19-33(21(3)4)28(35)22-10-7-11-24(29)15-22/h5-15,20-21H,16-19H2,1-4H3
InChIKeyKEKHGKSGGPVZFT-UHFFFAOYSA-N
XLogP6.49
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3913900
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
CID 5128947
4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4649921
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 3300886
2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4006632
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4040674
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
CID 5030856
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4004556) is 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)c1cccc(Br)c1)C(C)C.
What is the InChIKey of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is KEKHGKSGGPVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrClN3O2/c1-20(2)16-32(18-25-12-8-14-31(25)17-23-9-5-6-13-26(23)30)27(34)19-33(21(3)4)28(35)22-10-7-11-24(29)15-22/h5-15,20-21H,16-19H2,1-4H3.
What are the key properties of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 558.95 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4004556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).