[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

C21H25N3O5S — CID 4528562

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C21H25N3O5S/c1-14-6-4-7-15(12-14)19(26)22-16(9-11-30-3)21(28)29-13-18(25)23-20(27)17-8-5-10-24(17)2/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyRXFNLVWEBKVQJA-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.68
Rot. Bonds9

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 4528562) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID4528562
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C21H25N3O5S/c1-14-6-4-7-15(12-14)19(26)22-16(9-11-30-3)21(28)29-13-18(25)23-20(27)17-8-5-10-24(17)2/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyRXFNLVWEBKVQJA-UHFFFAOYSA-N
XLogP1.68
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 4528562) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NC(=O)c1cccn1C.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is RXFNLVWEBKVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14-6-4-7-15(12-14)19(26)22-16(9-11-30-3)21(28)29-13-18(25)23-20(27)17-8-5-10-24(17)2/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,22,26)(H,23,25,27).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 431.51 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4528562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).