2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide

C23H29N5O6 — CID 54656032

About 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide

2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide (PubChem CID 54656032) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
• PubChem CID: 54656032
• Molecular Formula: C23H29N5O6
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.21
• IUPAC Name: 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
• SMILES: CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1
• InChI: InChI=1S/C23H29N5O6/c1-12-21(13(2)34-27-12)26-23(31)25-14-5-8-18-16(9-14)22(30)28(4)17-7-6-15(10-20(29)24-3)33-19(17)11-32-18/h5,8-9,15,17,19H,6-7,10-11H2,1-4H3,(H,24,29)(H2,25,26,31)/t15-,17-,19-/m1/s1
• InChIKey: ZIFHWEBTUFQONW-SZVBFZGTSA-N
• XLogP: 2.45
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide (CID 54656032) is 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide is CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1.

What is the InChIKey of 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?

The InChIKey is ZIFHWEBTUFQONW-SZVBFZGTSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-12-21(13(2)34-27-12)26-23(31)25-14-5-8-18-16(9-14)22(30)28(4)17-7-6-15(10-20(29)24-3)33-19(17)11-32-18/h5,8-9,15,17,19H,6-7,10-11H2,1-4H3,(H,24,29)(H2,25,26,31)/t15-,17-,19-/m1/s1.

What are the key properties of 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide?

2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide has a molecular weight of 471.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide is sourced from PubChem (CID 54656032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).