[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate

C24H30BrNO4 — CID 40896819

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H30BrNO4/c1-14(2)21(22(28)30-13-20(27)18-3-5-19(25)6-4-18)26-23(29)24-10-15-7-16(11-24)9-17(8-15)12-24/h3-6,14-17,21H,7-13H2,1-2H3,(H,26,29)/t15?,16?,17?,21-,24?/m0/s1
InChIKeyYCXNCILLKAKZEM-XBESXDPPSA-N
MW476.41 g/mol
LogP4.53
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate (PubChem CID 40896819) has the molecular formula C24H30BrNO4 and a molecular weight of 476.41 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
PubChem CID40896819
Molecular FormulaC24H30BrNO4
Molecular Weight476.41 g/mol
Exact Mass475.14
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H30BrNO4/c1-14(2)21(22(28)30-13-20(27)18-3-5-19(25)6-4-18)26-23(29)24-10-15-7-16(11-24)9-17(8-15)12-24/h3-6,14-17,21H,7-13H2,1-2H3,(H,26,29)/t15?,16?,17?,21-,24?/m0/s1
InChIKeyYCXNCILLKAKZEM-XBESXDPPSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8632735
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
CID 40785179
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8960299
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 4526305
N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112826598
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
CID 19564429
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate (CID 40896819) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The InChIKey is YCXNCILLKAKZEM-XBESXDPPSA-N. The full InChI is InChI=1S/C24H30BrNO4/c1-14(2)21(22(28)30-13-20(27)18-3-5-19(25)6-4-18)26-23(29)24-10-15-7-16(11-24)9-17(8-15)12-24/h3-6,14-17,21H,7-13H2,1-2H3,(H,26,29)/t15?,16?,17?,21-,24?/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate has a molecular weight of 476.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 40896819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).