(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid

C16H24N2O4 — CID 120614754

IUPAC(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1CC)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-5-7-8-12(16(21)22)18-15(20)14-11(6-2)13(10(4)19)9(3)17-14/h12,17H,5-8H2,1-4H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyGCBFXKLLWSZGNJ-LBPRGKRZSA-N
MW308.38 g/mol
LogP2.46
Rot. Bonds8

About (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid

(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid (PubChem CID 120614754) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
PubChem CID120614754
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1CC)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-5-7-8-12(16(21)22)18-15(20)14-11(6-2)13(10(4)19)9(3)17-14/h12,17H,5-8H2,1-4H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyGCBFXKLLWSZGNJ-LBPRGKRZSA-N
XLogP2.46
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136993
4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 56823337
methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
CID 95295438
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 43469733
(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 107144153
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120508905
4-acetyl-3-ethyl-N-[(2R)-2-(ethylamino)propyl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 120654198
4-acetyl-N-[1-(3-bromophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60506259
4-acetyl-N-cycloheptyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 15997837
4-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60527517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid (CID 120614754) is (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1CC)C(=O)O.
What is the InChIKey of (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid?
The InChIKey is GCBFXKLLWSZGNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-7-8-12(16(21)22)18-15(20)14-11(6-2)13(10(4)19)9(3)17-14/h12,17H,5-8H2,1-4H3,(H,18,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid?
(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).