[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C22H24N4O4 — CID 9064223

IUPAC[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C22H24N4O4/c1-15-18(17(13-23)20(29-15)26-11-7-8-12-26)21(28)30-16(2)19(27)25(3)22(14-24)9-5-4-6-10-22/h7-8,11-12,16H,4-6,9-10H2,1-3H3/t16-/m0/s1
InChIKeySMSCNRUNWMITIH-INIZCTEOSA-N
MW408.46 g/mol
LogP3.48
Rot. Bonds5

About [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 9064223) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID9064223
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C22H24N4O4/c1-15-18(17(13-23)20(29-15)26-11-7-8-12-26)21(28)30-16(2)19(27)25(3)22(14-24)9-5-4-6-10-22/h7-8,11-12,16H,4-6,9-10H2,1-3H3/t16-/m0/s1
InChIKeySMSCNRUNWMITIH-INIZCTEOSA-N
XLogP3.48
TPSA112.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 9064223) is [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is SMSCNRUNWMITIH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15-18(17(13-23)20(29-15)26-11-7-8-12-26)21(28)30-16(2)19(27)25(3)22(14-24)9-5-4-6-10-22/h7-8,11-12,16H,4-6,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 9064223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).