[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate

C25H32N2O3 — CID 26002838

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C25H32N2O3/c1-17(2)23(3,16-26)27-21(28)14-30-22(29)25-12-18-9-19(13-25)11-24(10-18,15-25)20-7-5-4-6-8-20/h4-8,17-19H,9-15H2,1-3H3,(H,27,28)/t18-,19+,23-,24?,25?/m1/s1
InChIKeyHNEYAPWWZCLYNX-RQOMIGRESA-N
MW408.54 g/mol
LogP4.12
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 26002838) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
PubChem CID26002838
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C25H32N2O3/c1-17(2)23(3,16-26)27-21(28)14-30-22(29)25-12-18-9-19(13-25)11-24(10-18,15-25)20-7-5-4-6-8-20/h4-8,17-19H,9-15H2,1-3H3,(H,27,28)/t18-,19+,23-,24?,25?/m1/s1
InChIKeyHNEYAPWWZCLYNX-RQOMIGRESA-N
XLogP4.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888721
methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2451896
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate (CID 26002838) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is HNEYAPWWZCLYNX-RQOMIGRESA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17(2)23(3,16-26)27-21(28)14-30-22(29)25-12-18-9-19(13-25)11-24(10-18,15-25)20-7-5-4-6-8-20/h4-8,17-19H,9-15H2,1-3H3,(H,27,28)/t18-,19+,23-,24?,25?/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 26002838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).