(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one

C24H28N2O2S — CID 8769689

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one
SMILESCCc1ccc([C@H](N[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c2cccs2)cc1
InChIInChI=1S/C24H28N2O2S/c1-6-18-9-11-19(12-10-18)23(20-8-7-13-29-20)26-16(4)24(28)22-14(2)21(17(5)27)15(3)25-22/h7-13,16,23,25-26H,6H2,1-5H3/t16-,23+/m1/s1
InChIKeyBBMUIOZSQPYVPZ-MWTRTKDXSA-N
MW408.57 g/mol
LogP5.41
Rot. Bonds8

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one (PubChem CID 8769689) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one
PubChem CID8769689
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one
SMILESCCc1ccc([C@H](N[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c2cccs2)cc1
InChIInChI=1S/C24H28N2O2S/c1-6-18-9-11-19(12-10-18)23(20-8-7-13-29-20)26-16(4)24(28)22-14(2)21(17(5)27)15(3)25-22/h7-13,16,23,25-26H,6H2,1-5H3/t16-,23+/m1/s1
InChIKeyBBMUIOZSQPYVPZ-MWTRTKDXSA-N
XLogP5.41
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-carbamoyl-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769401
(2R)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769399
(2R)-N-cyclopropyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769306
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8869777
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866810
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866803
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
CID 18097377
(2R)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8769242
4-O-ethyl 2-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46606219
(2R)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9136299

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one (CID 8769689) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one is CCc1ccc([C@H](N[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c2cccs2)cc1.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one?
The InChIKey is BBMUIOZSQPYVPZ-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-6-18-9-11-19(12-10-18)23(20-8-7-13-29-20)26-16(4)24(28)22-14(2)21(17(5)27)15(3)25-22/h7-13,16,23,25-26H,6H2,1-5H3/t16-,23+/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one has a molecular weight of 408.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one is sourced from PubChem (CID 8769689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).