[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate

C23H30N2O4 — CID 9408279

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)NC(N)=O
InChIInChI=1S/C23H30N2O4/c1-14(2)18(19(26)25-21(24)28)29-20(27)23-11-15-8-16(12-23)10-22(9-15,13-23)17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H3,24,25,26,28)/t15-,16+,18-,22?,23?/m1/s1
InChIKeyGZRJBXPRYROVAZ-FGAADINMSA-N
MW398.50 g/mol
LogP3.29
Rot. Bonds5

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 9408279) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
PubChem CID9408279
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)NC(N)=O
InChIInChI=1S/C23H30N2O4/c1-14(2)18(19(26)25-21(24)28)29-20(27)23-11-15-8-16(12-23)10-22(9-15,13-23)17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H3,24,25,26,28)/t15-,16+,18-,22?,23?/m1/s1
InChIKeyGZRJBXPRYROVAZ-FGAADINMSA-N
XLogP3.29
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
CID 7514502
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
CID 42885164
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
methyl 6-methylidene-3-phenyladamantane-1-carboxylate
CID 162754718
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate (CID 9408279) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate is CC(C)[C@@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is GZRJBXPRYROVAZ-FGAADINMSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14(2)18(19(26)25-21(24)28)29-20(27)23-11-15-8-16(12-23)10-22(9-15,13-23)17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H3,24,25,26,28)/t15-,16+,18-,22?,23?/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 9408279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).