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

C22H27N3O6 — CID 16564881

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c1cccn1C)C(C)C
InChIInChI=1S/C22H27N3O6/c1-5-30-17-11-7-6-9-15(17)20(27)24-19(14(2)3)22(29)31-13-18(26)23-21(28)16-10-8-12-25(16)4/h6-12,14,19H,5,13H2,1-4H3,(H,24,27)(H,23,26,28)/t19-/m0/s1
InChIKeyNKGQYCKBUZYWMG-IBGZPJMESA-N
MW429.47 g/mol
LogP1.68
Rot. Bonds9

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

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 16564881) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID16564881
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c1cccn1C)C(C)C
InChIInChI=1S/C22H27N3O6/c1-5-30-17-11-7-6-9-15(17)20(27)24-19(14(2)3)22(29)31-13-18(26)23-21(28)16-10-8-12-25(16)4/h6-12,14,19H,5,13H2,1-4H3,(H,24,27)(H,23,26,28)/t19-/m0/s1
InChIKeyNKGQYCKBUZYWMG-IBGZPJMESA-N
XLogP1.68
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 24590056
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568723
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568781
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758
(2-phenyl-1,3-oxazol-4-yl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564892
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854029
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 16564881) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c1cccn1C)C(C)C.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is NKGQYCKBUZYWMG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O6/c1-5-30-17-11-7-6-9-15(17)20(27)24-19(14(2)3)22(29)31-13-18(26)23-21(28)16-10-8-12-25(16)4/h6-12,14,19H,5,13H2,1-4H3,(H,24,27)(H,23,26,28)/t19-/m0/s1.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 429.47 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] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).