2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide

C32H36N4O6 — CID 54654348

About 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide

2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 54654348) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 54654348
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide
• SMILES: COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCCc4ccccc4)O[C@H]2CO3)c1
• InChI: InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27+,29-/m0/s1
• InChIKey: UEIQSFPBDLFQGU-BUAQGSAMSA-N
• XLogP: 4.47
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide (CID 54654348) is 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide is COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCCc4ccccc4)O[C@H]2CO3)c1.

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

The InChIKey is UEIQSFPBDLFQGU-BUAQGSAMSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27+,29-/m0/s1.

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

2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 572.66 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 54654348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).