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

C26H31N3O5 — CID 54656471

IUPAC2-[(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
SMILESCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1
InChIInChI=1S/C26H31N3O5/c1-3-27-24(30)15-19-10-11-21-23(34-19)16-33-22-12-9-18(14-20(22)26(32)29(21)2)28-25(31)13-17-7-5-4-6-8-17/h4-9,12,14,19,21,23H,3,10-11,13,15-16H2,1-2H3,(H,27,30)(H,28,31)/t19-,21+,23-/m0/s1
InChIKeyGXKWPSLWOYKDML-WPYKKVEZSA-N
MW465.55 g/mol
LogP2.77
Rot. Bonds6

About 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

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 (PubChem CID 54656471) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54656471
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-[(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
SMILESCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1
InChIInChI=1S/C26H31N3O5/c1-3-27-24(30)15-19-10-11-21-23(34-19)16-33-22-12-9-18(14-20(22)26(32)29(21)2)28-25(31)13-17-7-5-4-6-8-17/h4-9,12,14,19,21,23H,3,10-11,13,15-16H2,1-2H3,(H,27,30)(H,28,31)/t19-,21+,23-/m0/s1
InChIKeyGXKWPSLWOYKDML-WPYKKVEZSA-N
XLogP2.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54654218
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
2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656747
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656960
2-[(2S,4aS,12aR)-8-[(4-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655338
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657176
2-[(2S,4aS,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1.
What is the InChIKey of 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?
The InChIKey is GXKWPSLWOYKDML-WPYKKVEZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-27-24(30)15-19-10-11-21-23(34-19)16-33-22-12-9-18(14-20(22)26(32)29(21)2)28-25(31)13-17-7-5-4-6-8-17/h4-9,12,14,19,21,23H,3,10-11,13,15-16H2,1-2H3,(H,27,30)(H,28,31)/t19-,21+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54656471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).