[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C26H35N3O4 — CID 51565065

IUPAC[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C26H35N3O4/c1-7-17(3)28(14-24(30)27-23-10-8-9-16(2)19(23)5)25(31)15-33-26(32)22-13-18(4)29(20(22)6)21-11-12-21/h8-10,13,17,21H,7,11-12,14-15H2,1-6H3,(H,27,30)/t17-/m0/s1
InChIKeyMLMQARWOZFJGNA-KRWDZBQOSA-N
MW453.58 g/mol
LogP4.48
Rot. Bonds9

About [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 51565065) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID51565065
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C26H35N3O4/c1-7-17(3)28(14-24(30)27-23-10-8-9-16(2)19(23)5)25(31)15-33-26(32)22-13-18(4)29(20(22)6)21-11-12-21/h8-10,13,17,21H,7,11-12,14-15H2,1-6H3,(H,27,30)/t17-/m0/s1
InChIKeyMLMQARWOZFJGNA-KRWDZBQOSA-N
XLogP4.48
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-[butan-2-yl-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] furan-3-carboxylate
CID 42923580
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540473
[2-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
2-[[(2R)-butan-2-yl]-[2-(2-chlorophenoxy)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 7816125
N-[(2R)-butan-2-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 51887306
2-[[(2S)-butan-2-yl]-(2-phenylsulfanylacetyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 7821075
2-[[(2S)-butan-2-yl]-[2-(3-cyanophenoxy)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 7964497
ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
(3S)-N-[(2R)-butan-2-yl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]oxolane-3-carboxamide
CID 97250350
[2-(3-methylbutylamino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672593
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481
N-butan-2-yl-3-chloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]benzamide
CID 112807272

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 51565065) is [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MLMQARWOZFJGNA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-7-17(3)28(14-24(30)27-23-10-8-9-16(2)19(23)5)25(31)15-33-26(32)22-13-18(4)29(20(22)6)21-11-12-21/h8-10,13,17,21H,7,11-12,14-15H2,1-6H3,(H,27,30)/t17-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 51565065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).