(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

C26H40N2O5 — CID 162810292

IUPAC(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
SMILESCOCC(=O)N[C@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@H]1C
InChIInChI=1S/C26H40N2O5/c1-16(25(31)27-14-18-8-6-7-9-21(18)33-5)19-10-12-26(3)13-11-20(28-22(29)15-32-4)17(2)23(26)24(19)30/h6-9,16-17,19-20,23-24,30H,10-15H2,1-5H3,(H,27,31)(H,28,29)/t16-,17-,19-,20-,23+,24-,26+/m0/s1
InChIKeyOGFNJWXRYGCTBO-OFDUELDYSA-N
MW460.62 g/mol
LogP2.90
Rot. Bonds8

About (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

(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 (PubChem CID 162810292) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162810292
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name(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
SMILESCOCC(=O)N[C@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@H]1C
InChIInChI=1S/C26H40N2O5/c1-16(25(31)27-14-18-8-6-7-9-21(18)33-5)19-10-12-26(3)13-11-20(28-22(29)15-32-4)17(2)23(26)24(19)30/h6-9,16-17,19-20,23-24,30H,10-15H2,1-5H3,(H,27,31)(H,28,29)/t16-,17-,19-,20-,23+,24-,26+/m0/s1
InChIKeyOGFNJWXRYGCTBO-OFDUELDYSA-N
XLogP2.90
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

N-[8-hydroxy-7-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
CID 75112078
(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
(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,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 163066367
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 95222838
(2S)-2-[(1S,2S,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-tert-butylpropanamide
CID 38031486
(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162807571
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 28962622
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 45361425
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
CID 95222841
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(=O)N[C@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@H]1C.
What is the InChIKey of (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?
The InChIKey is OGFNJWXRYGCTBO-OFDUELDYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-16(25(31)27-14-18-8-6-7-9-21(18)33-5)19-10-12-26(3)13-11-20(28-22(29)15-32-4)17(2)23(26)24(19)30/h6-9,16-17,19-20,23-24,30H,10-15H2,1-5H3,(H,27,31)(H,28,29)/t16-,17-,19-,20-,23+,24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.62 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162810292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).