methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

C25H29N3O6 — CID 54657172

About methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (PubChem CID 54657172) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
• PubChem CID: 54657172
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C25H29N3O6/c1-15-4-6-16(7-5-15)26-25(31)27-17-8-11-21-19(12-17)24(30)28(2)20-10-9-18(13-23(29)32-3)34-22(20)14-33-21/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H2,26,27,31)/t18-,20-,22-/m0/s1
• InChIKey: XYCXFGCSUUFQGN-VCOUNFBDSA-N
• XLogP: 3.58
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (CID 54657172) is methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1.

What is the InChIKey of methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The InChIKey is XYCXFGCSUUFQGN-VCOUNFBDSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-15-4-6-16(7-5-15)26-25(31)27-17-8-11-21-19(12-17)24(30)28(2)20-10-9-18(13-23(29)32-3)34-22(20)14-33-21/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H2,26,27,31)/t18-,20-,22-/m0/s1.

What are the key properties of methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate has a molecular weight of 467.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is sourced from PubChem (CID 54657172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).