[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C23H34N3O2+ — CID 9123694

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3O2/c1-15(26(3)14-16-4-6-20(7-5-16)22(28)24-2)21(27)25-23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,15,17-19H,8-14H2,1-3H3,(H,24,28)(H,25,27)/p+1/t15-,17?,18?,19?,23?/m0/s1
InChIKeyBJBZDBUJGYPHTM-KZZKVKKMSA-O
MW384.54 g/mol
LogP1.53
Rot. Bonds6

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9123694) has the molecular formula C23H34N3O2+ and a molecular weight of 384.54 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9123694
Molecular FormulaC23H34N3O2+
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H33N3O2/c1-15(26(3)14-16-4-6-20(7-5-16)22(28)24-2)21(27)25-23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,15,17-19H,8-14H2,1-3H3,(H,24,28)(H,25,27)/p+1/t15-,17?,18?,19?,23?/m0/s1
InChIKeyBJBZDBUJGYPHTM-KZZKVKKMSA-O
XLogP1.53
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003362
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9123936
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123064
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123506
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931
N-[1-(1-adamantylamino)-1-oxopropan-2-yl]benzamide
CID 146122763
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9123694) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is BJBZDBUJGYPHTM-KZZKVKKMSA-O. The full InChI is InChI=1S/C23H33N3O2/c1-15(26(3)14-16-4-6-20(7-5-16)22(28)24-2)21(27)25-23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,15,17-19H,8-14H2,1-3H3,(H,24,28)(H,25,27)/p+1/t15-,17?,18?,19?,23?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 384.54 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9123694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).