[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C22H28N2O5 — CID 8947500

IUPAC[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-14(18(25)24-20(27)23-12-15-5-3-2-4-6-15)29-19(26)21-8-16-7-17(9-21)11-22(28,10-16)13-21/h2-6,14,16-17,28H,7-13H2,1H3,(H2,23,24,25,27)/t14-,16-,17+,21?,22?/m1/s1
InChIKeyGPBDVCKLBZMWHH-UPURUENPSA-N
MW400.48 g/mol
LogP2.28
Rot. Bonds5

About [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 8947500) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID8947500
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-14(18(25)24-20(27)23-12-15-5-3-2-4-6-15)29-19(26)21-8-16-7-17(9-21)11-22(28,10-16)13-21/h2-6,14,16-17,28H,7-13H2,1H3,(H2,23,24,25,27)/t14-,16-,17+,21?,22?/m1/s1
InChIKeyGPBDVCKLBZMWHH-UPURUENPSA-N
XLogP2.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 18091698
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489781
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
CID 16575590
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxypropanoate
CID 55417062
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328379
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 8947500) is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is C[C@@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is GPBDVCKLBZMWHH-UPURUENPSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(18(25)24-20(27)23-12-15-5-3-2-4-6-15)29-19(26)21-8-16-7-17(9-21)11-22(28,10-16)13-21/h2-6,14,16-17,28H,7-13H2,1H3,(H2,23,24,25,27)/t14-,16-,17+,21?,22?/m1/s1.
What are the key properties of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 8947500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).