(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C23H33N3O2 — CID 9358459

IUPAC(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N3O2/c1-14-5-4-6-15(2)21(14)25-20(27)13-24-22(28)16(3)26-23-10-17-7-18(11-23)9-19(8-17)12-23/h4-6,16-19,26H,7-13H2,1-3H3,(H,24,28)(H,25,27)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyWEHKJRGVRYBWBS-LXGFQCHUSA-N
MW383.54 g/mol
LogP3.31
Rot. Bonds6

About (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9358459) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9358459
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N3O2/c1-14-5-4-6-15(2)21(14)25-20(27)13-24-22(28)16(3)26-23-10-17-7-18(11-23)9-19(8-17)12-23/h4-6,16-19,26H,7-13H2,1-3H3,(H,24,28)(H,25,27)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyWEHKJRGVRYBWBS-LXGFQCHUSA-N
XLogP3.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-adamantylsulfanyl)acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8513401
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S,2S)-2-methylcyclohexyl]amino]propanamide
CID 11924348
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 17421165
1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
CID 3906091
N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55364697
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-piperidin-1-ium-1-ylpropanamide
CID 9032781
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032994
(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032997
N-[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78771996
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 40918629
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9034770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9358459) is (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is WEHKJRGVRYBWBS-LXGFQCHUSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-14-5-4-6-15(2)21(14)25-20(27)13-24-22(28)16(3)26-23-10-17-7-18(11-23)9-19(8-17)12-23/h4-6,16-19,26H,7-13H2,1-3H3,(H,24,28)(H,25,27)/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 383.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9358459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).