4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C12H19N3O2 — CID 120507986

IUPAC4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CN)c1C
InChIInChI=1S/C12H19N3O2/c1-6(5-13)14-12(17)11-7(2)10(9(4)16)8(3)15-11/h6,15H,5,13H2,1-4H3,(H,14,17)/t6-/m0/s1
InChIKeyCZKADBGRVLFOEU-LURJTMIESA-N
MW237.30 g/mol
LogP0.91
Rot. Bonds4

About 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 120507986) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID120507986
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CN)c1C
InChIInChI=1S/C12H19N3O2/c1-6(5-13)14-12(17)11-7(2)10(9(4)16)8(3)15-11/h6,15H,5,13H2,1-4H3,(H,14,17)/t6-/m0/s1
InChIKeyCZKADBGRVLFOEU-LURJTMIESA-N
XLogP0.91
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[(2S)-1-aminopropan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120508905
4-acetyl-N-(1-amino-4-methylpentan-2-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119587614
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136328
4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide
CID 94026516
4-acetyl-N-[4-(furan-2-yl)butan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 18136913
4-acetyl-N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120651755
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3502180
4-acetyl-3,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 134043470
4-acetyl-3,5-dimethyl-N-(1-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide
CID 17391873
4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695708

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 120507986) is 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CN)c1C.
What is the InChIKey of 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is CZKADBGRVLFOEU-LURJTMIESA-N. The full InChI is InChI=1S/C12H19N3O2/c1-6(5-13)14-12(17)11-7(2)10(9(4)16)8(3)15-11/h6,15H,5,13H2,1-4H3,(H,14,17)/t6-/m0/s1.
What are the key properties of 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 237.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 120507986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).