[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

C19H21N3O6S — CID 47012052

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H21N3O6S/c1-22-10-2-4-13(22)19(27)21-17(25)12-28-18(26)8-9-20-16(24)7-6-14(23)15-5-3-11-29-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,24)(H,21,25,27)
InChIKeyAWOOQZUZYBFPAC-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.06
Rot. Bonds10

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (PubChem CID 47012052) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
PubChem CID47012052
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H21N3O6S/c1-22-10-2-4-13(22)19(27)21-17(25)12-28-18(26)8-9-20-16(24)7-6-14(23)15-5-3-11-29-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,24)(H,21,25,27)
InChIKeyAWOOQZUZYBFPAC-UHFFFAOYSA-N
XLogP1.06
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate with MolForge

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Related Compounds

[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238052
[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012037
[2-(4-benzamidophenyl)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519805
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519809
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-benzamidoacetate
CID 7889613
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519817
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854604
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8529028
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (CID 47012052) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is Cn1cccc1C(=O)NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The InChIKey is AWOOQZUZYBFPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-22-10-2-4-13(22)19(27)21-17(25)12-28-18(26)8-9-20-16(24)7-6-14(23)15-5-3-11-29-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,24)(H,21,25,27).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate has a molecular weight of 419.46 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is sourced from PubChem (CID 47012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).