[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

C23H34N3O3+ — CID 9347687

IUPAC[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESC[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C23H33N3O3/c1-16(26(2)8-9-29-20-6-4-3-5-7-20)21(27)24-22(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h3-7,16-19H,8-15H2,1-2H3,(H2,24,25,27,28)/p+1/t16-,17?,18?,19?,23?/m1/s1
InChIKeyCRKLYQBEYHWHJG-DNBYOKIBSA-O
MW400.54 g/mol
LogP1.76
Rot. Bonds7

About [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 9347687) has the molecular formula C23H34N3O3+ and a molecular weight of 400.54 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
PubChem CID9347687
Molecular FormulaC23H34N3O3+
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESC[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C23H33N3O3/c1-16(26(2)8-9-29-20-6-4-3-5-7-20)21(27)24-22(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h3-7,16-19H,8-15H2,1-2H3,(H2,24,25,27,28)/p+1/t16-,17?,18?,19?,23?/m1/s1
InChIKeyCRKLYQBEYHWHJG-DNBYOKIBSA-O
XLogP1.76
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8803529
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9345957
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9348239
(2R)-N-(1-adamantylcarbamoyl)-2-[benzyl(methyl)amino]propanamide
CID 9346080
2-(4-chlorophenoxy)ethyl-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 9252222
N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 3768957
(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
(2S)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40579727
2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 8842327

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (CID 9347687) is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+](C)CCOc1ccccc1.
What is the InChIKey of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is CRKLYQBEYHWHJG-DNBYOKIBSA-O. The full InChI is InChI=1S/C23H33N3O3/c1-16(26(2)8-9-29-20-6-4-3-5-7-20)21(27)24-22(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h3-7,16-19H,8-15H2,1-2H3,(H2,24,25,27,28)/p+1/t16-,17?,18?,19?,23?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 400.54 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 9347687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).