[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

C23H27N3O4 — CID 7190702

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H27N3O4/c1-14(21(28)26-19-4-2-3-15(8-19)12-24)30-20(27)13-25-22(29)23-9-16-5-17(10-23)7-18(6-16)11-23/h2-4,8,14,16-18H,5-7,9-11,13H2,1H3,(H,25,29)(H,26,28)/t14-,16?,17?,18?,23?/m1/s1
InChIKeyWKHPIWCFZAWUOT-HBDGIVRWSA-N
MW409.49 g/mol
LogP2.76
Rot. Bonds6

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190702) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190702
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H27N3O4/c1-14(21(28)26-19-4-2-3-15(8-19)12-24)30-20(27)13-25-22(29)23-9-16-5-17(10-23)7-18(6-16)11-23/h2-4,8,14,16-18H,5-7,9-11,13H2,1H3,(H,25,29)(H,26,28)/t14-,16?,17?,18?,23?/m1/s1
InChIKeyWKHPIWCFZAWUOT-HBDGIVRWSA-N
XLogP2.76
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190700
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190763
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 25340145
N-(3-cyanophenyl)adamantane-1-carboxamide
CID 7788359
(2R)-2-(1-adamantylamino)-N-(3-cyanophenyl)propanamide
CID 9358498
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 8580447
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 7190702) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is WKHPIWCFZAWUOT-HBDGIVRWSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(21(28)26-19-4-2-3-15(8-19)12-24)30-20(27)13-25-22(29)23-9-16-5-17(10-23)7-18(6-16)11-23/h2-4,8,14,16-18H,5-7,9-11,13H2,1H3,(H,25,29)(H,26,28)/t14-,16?,17?,18?,23?/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 409.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).