[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

C23H29N3O5 — CID 8846961

IUPAC[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O5/c1-15(25-21(28)19-4-2-7-30-19)22(29)31-14-20(27)26(6-3-5-24)23-11-16-8-17(12-23)10-18(9-16)13-23/h2,4,7,15-18H,3,6,8-14H2,1H3,(H,25,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyZOVWEWOHIFJPKE-SCUMNGBJSA-N
MW427.50 g/mol
LogP2.65
Rot. Bonds8

About [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 8846961) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID8846961
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N3O5/c1-15(25-21(28)19-4-2-7-30-19)22(29)31-14-20(27)26(6-3-5-24)23-11-16-8-17(12-23)10-18(9-16)13-23/h2,4,7,15-18H,3,6,8-14H2,1H3,(H,25,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyZOVWEWOHIFJPKE-SCUMNGBJSA-N
XLogP2.65
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306513
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8642678
N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 24539621
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885416
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
N-(1-adamantyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
CID 8598614
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 18285342
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018181
[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)propanoate
CID 3523899
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575805
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 29434723
N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770729

Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (CID 8846961) is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is ZOVWEWOHIFJPKE-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-15(25-21(28)19-4-2-7-30-19)22(29)31-14-20(27)26(6-3-5-24)23-11-16-8-17(12-23)10-18(9-16)13-23/h2,4,7,15-18H,3,6,8-14H2,1H3,(H,25,28)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 427.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 8846961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).