[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C21H25ClN2O4 — CID 31119569

IUPAC[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C21H25ClN2O4/c1-5-12(2)19(24-20(26)15-6-8-16(22)9-7-15)21(27)28-11-18(25)17-10-13(3)23-14(17)4/h6-10,12,19,23H,5,11H2,1-4H3,(H,24,26)/t12-,19-/m0/s1
InChIKeyAEVOWZRCGOXYNG-BUXKBTBVSA-N
MW404.89 g/mol
LogP3.86
Rot. Bonds8

About [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 31119569) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID31119569
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C21H25ClN2O4/c1-5-12(2)19(24-20(26)15-6-8-16(22)9-7-15)21(27)28-11-18(25)17-10-13(3)23-14(17)4/h6-10,12,19,23H,5,11H2,1-4H3,(H,24,26)/t12-,19-/m0/s1
InChIKeyAEVOWZRCGOXYNG-BUXKBTBVSA-N
XLogP3.86
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321792
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2480804
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321812
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55926693
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
N-butan-2-yl-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766106
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7564000

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 31119569) is [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1cc(C)[nH]c1C.
What is the InChIKey of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is AEVOWZRCGOXYNG-BUXKBTBVSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-5-12(2)19(24-20(26)15-6-8-16(22)9-7-15)21(27)28-11-18(25)17-10-13(3)23-14(17)4/h6-10,12,19,23H,5,11H2,1-4H3,(H,24,26)/t12-,19-/m0/s1.
What are the key properties of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 404.89 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 31119569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).