ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C21H26N2O7 — CID 7999665

IUPACethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C21H26N2O7/c1-6-28-20(26)17-13(5)22-12(4)16(17)14(24)10-30-21(27)18(11(2)3)23-19(25)15-8-7-9-29-15/h7-9,11,18,22H,6,10H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyFPGYLPBESLUIQE-SFHVURJKSA-N
MW418.45 g/mol
LogP2.58
Rot. Bonds9

About ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7999665) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7999665
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C21H26N2O7/c1-6-28-20(26)17-13(5)22-12(4)16(17)14(24)10-30-21(27)18(11(2)3)23-19(25)15-8-7-9-29-15/h7-9,11,18,22H,6,10H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyFPGYLPBESLUIQE-SFHVURJKSA-N
XLogP2.58
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7999665) is ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C.
What is the InChIKey of ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FPGYLPBESLUIQE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-6-28-20(26)17-13(5)22-12(4)16(17)14(24)10-30-21(27)18(11(2)3)23-19(25)15-8-7-9-29-15/h7-9,11,18,22H,6,10H2,1-5H3,(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7999665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).