2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C26H29N3O7 — CID 54655578

About 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 54655578) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• PubChem CID: 54655578
• Molecular Formula: C26H29N3O7
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• SMILES: CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H]1CO2
• InChI: InChI=1S/C26H29N3O7/c1-15(30)28-17-4-8-21-19(10-17)26(32)29(2)20-6-5-18(36-24(20)13-33-21)11-25(31)27-12-16-3-7-22-23(9-16)35-14-34-22/h3-4,7-10,18,20,24H,5-6,11-14H2,1-2H3,(H,27,31)(H,28,30)/t18-,20+,24+/m0/s1
• InChIKey: DQWUYZCKSQFGEF-MFSJNOQSSA-N
• XLogP: 2.46
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The IUPAC name of 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 54655578) is 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H]1CO2.

What is the InChIKey of 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The InChIKey is DQWUYZCKSQFGEF-MFSJNOQSSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-15(30)28-17-4-8-21-19(10-17)26(32)29(2)20-6-5-18(36-24(20)13-33-21)11-25(31)27-12-16-3-7-22-23(9-16)35-14-34-22/h3-4,7-10,18,20,24H,5-6,11-14H2,1-2H3,(H,27,31)(H,28,30)/t18-,20+,24+/m0/s1.

What are the key properties of 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 495.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 54655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).