N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide

C26H31N3O5 — CID 54656623

IUPACN-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2
InChIInChI=1S/C26H31N3O5/c1-16(2)25(31)28-18-9-12-22-20(13-18)26(32)29(3)21-11-10-19(34-23(21)15-33-22)14-24(30)27-17-7-5-4-6-8-17/h4-9,12-13,16,19,21,23H,10-11,14-15H2,1-3H3,(H,27,30)(H,28,31)/t19-,21-,23+/m1/s1
InChIKeyYGDVNCHYWFBWMO-LSWJPFSZSA-N
MW465.55 g/mol
LogP3.69
Rot. Bonds5

About N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide

N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide (PubChem CID 54656623) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
PubChem CID54656623
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2
InChIInChI=1S/C26H31N3O5/c1-16(2)25(31)28-18-9-12-22-20(13-18)26(32)29(3)21-11-10-19(34-23(21)15-33-22)14-24(30)27-17-7-5-4-6-8-17/h4-9,12-13,16,19,21,23H,10-11,14-15H2,1-3H3,(H,27,30)(H,28,31)/t19-,21-,23+/m1/s1
InChIKeyYGDVNCHYWFBWMO-LSWJPFSZSA-N
XLogP3.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide with MolForge

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Related Compounds

2-[(2S,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656980
2-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656975
N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655307
N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656485
N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54656187
2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(2-phenylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656471
N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54655840
2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-(propanoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655024
N-[(2S,4aR,12aS)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54655356
N-[(2R,4aS,12aS)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657085
N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657079
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-(phenylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656611

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide (CID 54656623) is N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2.
What is the InChIKey of N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The InChIKey is YGDVNCHYWFBWMO-LSWJPFSZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-16(2)25(31)28-18-9-12-22-20(13-18)26(32)29(3)21-11-10-19(34-23(21)15-33-22)14-24(30)27-17-7-5-4-6-8-17/h4-9,12-13,16,19,21,23H,10-11,14-15H2,1-3H3,(H,27,30)(H,28,31)/t19-,21-,23+/m1/s1.
What are the key properties of N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide has a molecular weight of 465.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide is sourced from PubChem (CID 54656623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).