[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium

C22H31ClN3O2+ — CID 9348784

IUPAC[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccccc1Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30ClN3O2/c1-13(18-5-3-4-6-19(18)23)24-14(2)20(27)25-21(28)26-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,13-17,24H,7-12H2,1-2H3,(H2,25,26,27,28)/p+1/t13-,14+,15?,16?,17?,22?/m1/s1
InChIKeyDRAYJRWUPIQHAA-ANENZZMSSA-O
MW404.96 g/mol
LogP3.15
Rot. Bonds5

About [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium (PubChem CID 9348784) has the molecular formula C22H31ClN3O2+ and a molecular weight of 404.96 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
PubChem CID9348784
Molecular FormulaC22H31ClN3O2+
Molecular Weight404.96 g/mol
Exact Mass404.21
IUPAC Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccccc1Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30ClN3O2/c1-13(18-5-3-4-6-19(18)23)24-14(2)20(27)25-21(28)26-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,13-17,24H,7-12H2,1-2H3,(H2,25,26,27,28)/p+1/t13-,14+,15?,16?,17?,22?/m1/s1
InChIKeyDRAYJRWUPIQHAA-ANENZZMSSA-O
XLogP3.15
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium with MolForge

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Related Compounds

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921741
[(1R)-1-(2-chlorophenyl)ethyl]-[(2S)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 9410215
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9334846
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9345957
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 8646258
[(1R)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]azanium
CID 9306364
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 9458688
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 9347687
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9307413
(2R)-N-(1-adamantylcarbamoyl)-2-(6-chloropyridazin-3-yl)sulfanylpropanamide
CID 31587532

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium (CID 9348784) is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The canonical SMILES for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium is C[C@H]([NH2+][C@H](C)c1ccccc1Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The InChIKey is DRAYJRWUPIQHAA-ANENZZMSSA-O. The full InChI is InChI=1S/C22H30ClN3O2/c1-13(18-5-3-4-6-19(18)23)24-14(2)20(27)25-21(28)26-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,13-17,24H,7-12H2,1-2H3,(H2,25,26,27,28)/p+1/t13-,14+,15?,16?,17?,22?/m1/s1.
What are the key properties of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium has a molecular weight of 404.96 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9348784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).