[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate

C27H38N2O4 — CID 55366093

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
SMILESCCCC(NC(=O)C(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H38N2O4/c1-3-7-23(22-8-5-4-6-9-22)29-25(31)18(2)33-24(30)10-11-28-26(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h4-6,8-9,18-21,23H,3,7,10-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyBFTZEHFEJMJRIT-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.30
Rot. Bonds10

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 55366093) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
PubChem CID55366093
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
SMILESCCCC(NC(=O)C(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H38N2O4/c1-3-7-23(22-8-5-4-6-9-22)29-25(31)18(2)33-24(30)10-11-28-26(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h4-6,8-9,18-21,23H,3,7,10-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyBFTZEHFEJMJRIT-UHFFFAOYSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8601927
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
CID 42915934
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 55392170
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 9487417
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495
N-[3-[[cyclopropyl(phenyl)methyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51295981
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51308768
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 51730871
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534649
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate (CID 55366093) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate is CCCC(NC(=O)C(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is BFTZEHFEJMJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-3-7-23(22-8-5-4-6-9-22)29-25(31)18(2)33-24(30)10-11-28-26(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h4-6,8-9,18-21,23H,3,7,10-17H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 454.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 55366093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).