(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide

C22H37N3O4 — CID 38031413

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCOCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C22H37N3O4/c1-14(21(28)25(4)12-6-11-23)16-7-9-22(3)10-8-17(24-18(26)13-29-5)15(2)19(22)20(16)27/h14-17,19-20,27H,6-10,12-13H2,1-5H3,(H,24,26)/t14-,15+,16-,17-,19+,20-,22-/m0/s1
InChIKeyJYIBFERRNVZOGH-KXGPIZPTSA-N
MW407.56 g/mol
LogP1.95
Rot. Bonds7

About (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 38031413) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID38031413
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCOCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C22H37N3O4/c1-14(21(28)25(4)12-6-11-23)16-7-9-22(3)10-8-17(24-18(26)13-29-5)15(2)19(22)20(16)27/h14-17,19-20,27H,6-10,12-13H2,1-5H3,(H,24,26)/t14-,15+,16-,17-,19+,20-,22-/m0/s1
InChIKeyJYIBFERRNVZOGH-KXGPIZPTSA-N
XLogP1.95
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide with MolForge

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Related Compounds

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 38031561
N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide
CID 74578780
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 28963200
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
CID 38031389
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methoxyacetamide
CID 38031430
N-[8-hydroxy-7-[1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-methoxyacetamide
CID 75132089
(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162811328
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide
CID 95222765
(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 162810292
2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
CID 74578718
(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 162804752
N-cyclopentyl-2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanamide
CID 74578712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (CID 38031413) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is JYIBFERRNVZOGH-KXGPIZPTSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-14(21(28)25(4)12-6-11-23)16-7-9-22(3)10-8-17(24-18(26)13-29-5)15(2)19(22)20(16)27/h14-17,19-20,27H,6-10,12-13H2,1-5H3,(H,24,26)/t14-,15+,16-,17-,19+,20-,22-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 407.56 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 38031413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).