2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide

C23H33N3O3 — CID 7226730

IUPAC2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
SMILESCC[C@H](C)N(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(C)=O
InChIInChI=1S/C23H33N3O3/c1-5-19(2)26(20(3)27)18-23(28)25(14-15-29-4)17-22-12-9-13-24(22)16-21-10-7-6-8-11-21/h6-13,19H,5,14-18H2,1-4H3/t19-/m0/s1
InChIKeyLKURNXIKBGFTHZ-IBGZPJMESA-N
MW399.54 g/mol
LogP3.16
Rot. Bonds11

About 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide

2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide (PubChem CID 7226730) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
PubChem CID7226730
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
SMILESCC[C@H](C)N(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(C)=O
InChIInChI=1S/C23H33N3O3/c1-5-19(2)26(20(3)27)18-23(28)25(14-15-29-4)17-22-12-9-13-24(22)16-21-10-7-6-8-11-21/h6-13,19H,5,14-18H2,1-4H3/t19-/m0/s1
InChIKeyLKURNXIKBGFTHZ-IBGZPJMESA-N
XLogP3.16
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 42776826
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 3566548
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
N-[(1-benzylpyrrol-2-yl)methyl]-2-[dimethylcarbamoyl(2-methoxyethyl)amino]-N-propan-2-ylacetamide
CID 3920695
2-[acetyl(propan-2-yl)amino]-N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]acetamide
CID 3993556
N-[(1-benzylpyrrol-2-yl)methyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
CID 42762712
N-butan-2-yl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 3966124
(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 5037197

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide (CID 7226730) is 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide is CC[C@H](C)N(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(C)=O.
What is the InChIKey of 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LKURNXIKBGFTHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-19(2)26(20(3)27)18-23(28)25(14-15-29-4)17-22-12-9-13-24(22)16-21-10-7-6-8-11-21/h6-13,19H,5,14-18H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide?
2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 3.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7226730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).