(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide

C23H36N4O3 — CID 11933385

IUPAC(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C23H36N4O3/c1-6-27(17(4)23(30)26-21-9-7-8-15(2)16(21)3)14-22(29)25-20-12-10-19(11-13-20)24-18(5)28/h10-13,15-17,21H,6-9,14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-,21+/m0/s1
InChIKeyAWSNGBGZXKUGOY-NWZZKEMCSA-N
MW416.57 g/mol
LogP3.23
Rot. Bonds8

About (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide

(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11933385) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11933385
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C23H36N4O3/c1-6-27(17(4)23(30)26-21-9-7-8-15(2)16(21)3)14-22(29)25-20-12-10-19(11-13-20)24-18(5)28/h10-13,15-17,21H,6-9,14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-,21+/m0/s1
InChIKeyAWSNGBGZXKUGOY-NWZZKEMCSA-N
XLogP3.23
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11933178
2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-cyclopentylpropanamide
CID 51171045
2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-cyclohexylpropanamide
CID 51171048
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-ethylpropanamide
CID 8791504
(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933754
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 11934112
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]propanamide
CID 8779615
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11933678
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946761
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946763
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 11929484
2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-(2-methylphenyl)propanamide
CID 51171051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11933385) is (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is AWSNGBGZXKUGOY-NWZZKEMCSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-6-27(17(4)23(30)26-21-9-7-8-15(2)16(21)3)14-22(29)25-20-12-10-19(11-13-20)24-18(5)28/h10-13,15-17,21H,6-9,14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-,21+/m0/s1.
What are the key properties of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 416.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11933385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).