[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C22H33N3O4 — CID 8888721

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3O4/c1-13(2)21(4,12-23)25-18(26)11-29-19(27)14(3)24-20(28)22-8-15-5-16(9-22)7-17(6-15)10-22/h13-17H,5-11H2,1-4H3,(H,24,28)(H,25,26)/t14-,15?,16?,17?,21-,22?/m0/s1
InChIKeyTXGFXSVMUWNADN-CBWYLDRBSA-N
MW403.52 g/mol
LogP2.31
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888721) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888721
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3O4/c1-13(2)21(4,12-23)25-18(26)11-29-19(27)14(3)24-20(28)22-8-15-5-16(9-22)7-17(6-15)10-22/h13-17H,5-11H2,1-4H3,(H,24,28)(H,25,26)/t14-,15?,16?,17?,21-,22?/m0/s1
InChIKeyTXGFXSVMUWNADN-CBWYLDRBSA-N
XLogP2.31
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888670
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888609
N-[1-(tert-butylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 3344892
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9166572
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888484
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932277
N-(1-cyanopropan-2-yl)adamantane-1-carboxamide
CID 55032517
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668381

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888721) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is TXGFXSVMUWNADN-CBWYLDRBSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-13(2)21(4,12-23)25-18(26)11-29-19(27)14(3)24-20(28)22-8-15-5-16(9-22)7-17(6-15)10-22/h13-17H,5-11H2,1-4H3,(H,24,28)(H,25,26)/t14-,15?,16?,17?,21-,22?/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 403.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).