2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide

C32H37N3O7S — CID 54654080

About 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 54654080) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 54654080
• Molecular Formula: C32H37N3O7S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.24
• IUPAC Name: 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4ccc(C(C)C)cc4)O[C@@H]2CO3)c1
• InChI: InChI=1S/C32H37N3O7S/c1-20(2)21-8-10-22(11-9-21)33-31(36)18-25-13-14-28-30(42-25)19-41-29-15-12-23(16-27(29)32(37)35(28)3)34-43(38,39)26-7-5-6-24(17-26)40-4/h5-12,15-17,20,25,28,30,34H,13-14,18-19H2,1-4H3,(H,33,36)/t25-,28+,30-/m1/s1
• InChIKey: UOPAUQKTAXJBGP-JEBMXCGPSA-N
• XLogP: 5.03
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 54654080) is 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide is COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4ccc(C(C)C)cc4)O[C@@H]2CO3)c1.

What is the InChIKey of 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is UOPAUQKTAXJBGP-JEBMXCGPSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-20(2)21-8-10-22(11-9-21)33-31(36)18-25-13-14-28-30(42-25)19-41-29-15-12-23(16-27(29)32(37)35(28)3)34-43(38,39)26-7-5-6-24(17-26)40-4/h5-12,15-17,20,25,28,30,34H,13-14,18-19H2,1-4H3,(H,33,36)/t25-,28+,30-/m1/s1.

What are the key properties of 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 607.73 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 54654080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).