2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C21H38N4O2 — CID 7286478

IUPAC2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CC(=O)N(CCCC)Cc1cccn1C)[C@H](C)CC
InChIInChI=1S/C21H38N4O2/c1-6-9-13-22-21(27)25(18(4)8-3)17-20(26)24(15-10-7-2)16-19-12-11-14-23(19)5/h11-12,14,18H,6-10,13,15-17H2,1-5H3,(H,22,27)/t18-/m1/s1
InChIKeyPPLPRMOKKCSKLY-GOSISDBHSA-N
MW378.56 g/mol
LogP3.76
Rot. Bonds12

About 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 7286478) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID7286478
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CC(=O)N(CCCC)Cc1cccn1C)[C@H](C)CC
InChIInChI=1S/C21H38N4O2/c1-6-9-13-22-21(27)25(18(4)8-3)17-20(26)24(15-10-7-2)16-19-12-11-14-23(19)5/h11-12,14,18H,6-10,13,15-17H2,1-5H3,(H,22,27)/t18-/m1/s1
InChIKeyPPLPRMOKKCSKLY-GOSISDBHSA-N
XLogP3.76
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767446
2-[butan-2-yl(butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3276636
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 4317444
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2,6-dimethoxybenzamide
CID 5106811
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 5206596
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 3579328
N-butyl-N-[(1-methylpyrrol-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 42767351
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 3502612
2-[butyl(ethylcarbamoyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3601596
N-butyl-2-[(2,4-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4558488
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3383199
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 3283389

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 7286478) is 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCNC(=O)N(CC(=O)N(CCCC)Cc1cccn1C)[C@H](C)CC.
What is the InChIKey of 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is PPLPRMOKKCSKLY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-6-9-13-22-21(27)25(18(4)8-3)17-20(26)24(15-10-7-2)16-19-12-11-14-23(19)5/h11-12,14,18H,6-10,13,15-17H2,1-5H3,(H,22,27)/t18-/m1/s1.
What are the key properties of 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 378.56 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 7286478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).