(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

C22H40N2O4 — CID 38031389

IUPAC(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
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COC)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C22H40N2O4/c1-7-24(8-2)21(27)14(3)16-9-11-22(5)12-10-17(23-18(25)13-28-6)15(4)19(22)20(16)26/h14-17,19-20,26H,7-13H2,1-6H3,(H,23,25)/t14-,15+,16+,17-,19+,20-,22-/m0/s1
InChIKeyLPSKKVXXWOGLFU-PZWMYEMXSA-N
MW396.57 g/mol
LogP2.45
Rot. Bonds7

About (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

(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 (PubChem CID 38031389) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID38031389
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name(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
SMILESCCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COC)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C22H40N2O4/c1-7-24(8-2)21(27)14(3)16-9-11-22(5)12-10-17(23-18(25)13-28-6)15(4)19(22)20(16)26/h14-17,19-20,26H,7-13H2,1-6H3,(H,23,25)/t14-,15+,16+,17-,19+,20-,22-/m0/s1
InChIKeyLPSKKVXXWOGLFU-PZWMYEMXSA-N
XLogP2.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
CID 28962886
(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
N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162864301
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
N-[(1S,2S,4aS,7R,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]cyclohexanecarboxamide
CID 28962702
(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
(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
N-[(1S,2S,4aS,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]pyridine-4-carboxamide
CID 45361556
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COC)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is LPSKKVXXWOGLFU-PZWMYEMXSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-7-24(8-2)21(27)14(3)16-9-11-22(5)12-10-17(23-18(25)13-28-6)15(4)19(22)20(16)26/h14-17,19-20,26H,7-13H2,1-6H3,(H,23,25)/t14-,15+,16+,17-,19+,20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 38031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).