[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

C20H35N4O3+ — CID 9348239

IUPAC[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N4O3/c1-4-5-21-17(25)12-24(3)13(2)18(26)22-19(27)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-16H,4-12H2,1-3H3,(H,21,25)(H2,22,23,26,27)/p+1/t13-,14?,15?,16?,20?/m0/s1
InChIKeySTYBNFNZYIXPKF-IVKJLDKCSA-O
MW379.53 g/mol
LogP0.21
Rot. Bonds7

About [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 9348239) has the molecular formula C20H35N4O3+ and a molecular weight of 379.53 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID9348239
Molecular FormulaC20H35N4O3+
Molecular Weight379.53 g/mol
Exact Mass379.27
IUPAC Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N4O3/c1-4-5-21-17(25)12-24(3)13(2)18(26)22-19(27)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-16H,4-12H2,1-3H3,(H,21,25)(H2,22,23,26,27)/p+1/t13-,14?,15?,16?,20?/m0/s1
InChIKeySTYBNFNZYIXPKF-IVKJLDKCSA-O
XLogP0.21
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 9347687
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8803529
1-(1-adamantyl)-3-hexylurea
CID 102308549
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712352
1-(1-adamantyl)-3-butan-2-ylurea
CID 14149308
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium (CID 9348239) is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)[C@@H](C)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is STYBNFNZYIXPKF-IVKJLDKCSA-O. The full InChI is InChI=1S/C20H34N4O3/c1-4-5-21-17(25)12-24(3)13(2)18(26)22-19(27)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-16H,4-12H2,1-3H3,(H,21,25)(H2,22,23,26,27)/p+1/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 379.53 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 9348239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).