[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate

C22H30N2O4S — CID 9483969

IUPAC[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCCc1cccs1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N2O4S/c1-14(28-19(25)6-2-4-18-5-3-7-29-18)20(26)23-21(27)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h3,5,7,14-17H,2,4,6,8-13H2,1H3,(H2,23,24,26,27)/t14-,15?,16?,17?,22?/m1/s1
InChIKeyPDCZHLKGRNGNHV-XSXQVXRUSA-N
MW418.56 g/mol
LogP3.80
Rot. Bonds7

About [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate (PubChem CID 9483969) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
PubChem CID9483969
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCCc1cccs1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N2O4S/c1-14(28-19(25)6-2-4-18-5-3-7-29-18)20(26)23-21(27)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h3,5,7,14-17H,2,4,6,8-13H2,1H3,(H2,23,24,26,27)/t14-,15?,16?,17?,22?/m1/s1
InChIKeyPDCZHLKGRNGNHV-XSXQVXRUSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 29353828
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506174
[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962650
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962685
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate
CID 7962901
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962712
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8814797
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 46623607
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 9458688

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate (CID 9483969) is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate is C[C@@H](OC(=O)CCCc1cccs1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The InChIKey is PDCZHLKGRNGNHV-XSXQVXRUSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-14(28-19(25)6-2-4-18-5-3-7-29-18)20(26)23-21(27)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h3,5,7,14-17H,2,4,6,8-13H2,1H3,(H2,23,24,26,27)/t14-,15?,16?,17?,22?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate has a molecular weight of 418.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 9483969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).