(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide

C22H31N3O2 — CID 9345957

IUPAC(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
SMILESC[C@H](N[C@H](C)c1ccccc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O2/c1-14(19-6-4-3-5-7-19)23-15(2)20(26)24-21(27)25-22-11-16-8-17(12-22)10-18(9-16)13-22/h3-7,14-18,23H,8-13H2,1-2H3,(H2,24,25,26,27)/t14-,15+,16?,17?,18?,22?/m1/s1
InChIKeyZOHWAPNTDOXVJR-GECLUEIRSA-N
MW369.51 g/mol
LogP3.52
Rot. Bonds5

About (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide

(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide (PubChem CID 9345957) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
PubChem CID9345957
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
SMILESC[C@H](N[C@H](C)c1ccccc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O2/c1-14(19-6-4-3-5-7-19)23-15(2)20(26)24-21(27)25-22-11-16-8-17(12-22)10-18(9-16)13-22/h3-7,14-18,23H,8-13H2,1-2H3,(H2,24,25,26,27)/t14-,15+,16?,17?,18?,22?/m1/s1
InChIKeyZOHWAPNTDOXVJR-GECLUEIRSA-N
XLogP3.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
(2R)-N-(1-adamantylcarbamoyl)-2-[benzyl(methyl)amino]propanamide
CID 9346080
N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
CID 60511964
(2S)-N-(1-adamantyl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755398
N-[1-(1-adamantylamino)-1-oxopropan-2-yl]benzamide
CID 146122763
N-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 55251616
N-cyclopropyl-2-(1-phenylethylamino)propanamide
CID 43085781
[(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
N-methyl-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 63866912
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9348784
(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9345941

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide?
The IUPAC name of (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide (CID 9345957) is (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide is C[C@H](N[C@H](C)c1ccccc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide?
The InChIKey is ZOHWAPNTDOXVJR-GECLUEIRSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-14(19-6-4-3-5-7-19)23-15(2)20(26)24-21(27)25-22-11-16-8-17(12-22)10-18(9-16)13-22/h3-7,14-18,23H,8-13H2,1-2H3,(H2,24,25,26,27)/t14-,15+,16?,17?,18?,22?/m1/s1.
What are the key properties of (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide?
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide has a molecular weight of 369.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 9345957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).