[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C19H23N3O6S — CID 2491781

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C19H23N3O6S/c1-13(2)17(21-29(26,27)14-8-5-4-6-9-14)19(25)28-12-16(23)20-18(24)15-10-7-11-22(15)3/h4-11,13,17,21H,12H2,1-3H3,(H,20,23,24)/t17-/m0/s1
InChIKeyBFYQNKHJRHTHNR-KRWDZBQOSA-N
MW421.48 g/mol
LogP0.83
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2491781) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2491781
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C19H23N3O6S/c1-13(2)17(21-29(26,27)14-8-5-4-6-9-14)19(25)28-12-16(23)20-18(24)15-10-7-11-22(15)3/h4-11,13,17,21H,12H2,1-3H3,(H,20,23,24)/t17-/m0/s1
InChIKeyBFYQNKHJRHTHNR-KRWDZBQOSA-N
XLogP0.83
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.83
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] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2491781) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)c1cccn1C.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is BFYQNKHJRHTHNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-13(2)17(21-29(26,27)14-8-5-4-6-9-14)19(25)28-12-16(23)20-18(24)15-10-7-11-22(15)3/h4-11,13,17,21H,12H2,1-3H3,(H,20,23,24)/t17-/m0/s1.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 421.48 g/mol, XLogP of 0.83, 8 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] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2491781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).