[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate

C18H22N4O5 — CID 55306513

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C18H22N4O5/c1-13(2)16(21-17(24)14-6-3-11-26-14)18(25)27-12-15(23)22(9-4-7-19)10-5-8-20/h3,6,11,13,16H,4-5,9-10,12H2,1-2H3,(H,21,24)
InChIKeyQDZWNDNWJNEMIM-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.23
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 55306513) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID55306513
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C18H22N4O5/c1-13(2)16(21-17(24)14-6-3-11-26-14)18(25)27-12-15(23)22(9-4-7-19)10-5-8-20/h3,6,11,13,16H,4-5,9-10,12H2,1-2H3,(H,21,24)
InChIKeyQDZWNDNWJNEMIM-UHFFFAOYSA-N
XLogP1.23
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 29377218
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846961
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29434723
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566578
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926615
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575621
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2470214
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926331

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate (CID 55306513) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is QDZWNDNWJNEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-13(2)16(21-17(24)14-6-3-11-26-14)18(25)27-12-15(23)22(9-4-7-19)10-5-8-20/h3,6,11,13,16H,4-5,9-10,12H2,1-2H3,(H,21,24).
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 374.40 g/mol, XLogP of 1.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 55306513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).