ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C18H27N3O6 — CID 8979485

IUPACethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)NC(=O)N[C@@H](C)CC)c1C
InChIInChI=1S/C18H27N3O6/c1-6-11(3)19-18(25)20-15(22)10-27-16(23)9-21-12(4)8-14(13(21)5)17(24)26-7-2/h8,11H,6-7,9-10H2,1-5H3,(H2,19,20,22,25)/t11-/m0/s1
InChIKeyUSLGZPDSKZOXFN-NSHDSACASA-N
MW381.43 g/mol
LogP1.45
Rot. Bonds8

About ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8979485) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8979485
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nameethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)NC(=O)N[C@@H](C)CC)c1C
InChIInChI=1S/C18H27N3O6/c1-6-11(3)19-18(25)20-15(22)10-27-16(23)9-21-12(4)8-14(13(21)5)17(24)26-7-2/h8,11H,6-7,9-10H2,1-5H3,(H2,19,20,22,25)/t11-/m0/s1
InChIKeyUSLGZPDSKZOXFN-NSHDSACASA-N
XLogP1.45
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-1-[2-oxo-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]ethyl]pyrrole-3-carboxylate
CID 8979392
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979241
ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611159
ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate
CID 46561306
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771951
ethyl 1-[2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979092
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-bromobenzoate
CID 7775435
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923873
ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46432748

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 8979485) is ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)NC(=O)N[C@@H](C)CC)c1C.
What is the InChIKey of ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is USLGZPDSKZOXFN-NSHDSACASA-N. The full InChI is InChI=1S/C18H27N3O6/c1-6-11(3)19-18(25)20-15(22)10-27-16(23)9-21-12(4)8-14(13(21)5)17(24)26-7-2/h8,11H,6-7,9-10H2,1-5H3,(H2,19,20,22,25)/t11-/m0/s1.
What are the key properties of ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8979485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).