N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide

C23H33N3O5 — CID 54657176

About N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide

N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide (PubChem CID 54657176) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
• PubChem CID: 54657176
• Molecular Formula: C23H33N3O5
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.24
• IUPAC Name: N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
• SMILES: CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1
• InChI: InChI=1S/C23H33N3O5/c1-4-6-21(27)25-15-7-10-19-17(12-15)23(29)26(3)18-9-8-16(31-20(18)14-30-19)13-22(28)24-11-5-2/h7,10,12,16,18,20H,4-6,8-9,11,13-14H2,1-3H3,(H,24,28)(H,25,27)/t16-,18-,20-/m1/s1
• InChIKey: ASJCWGXGCFMQIX-YVWKXTFCSA-N
• XLogP: 2.72
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide (CID 54657176) is N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide.

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

The canonical SMILES for N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide is CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1.

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

The InChIKey is ASJCWGXGCFMQIX-YVWKXTFCSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-4-6-21(27)25-15-7-10-19-17(12-15)23(29)26(3)18-9-8-16(31-20(18)14-30-19)13-22(28)24-11-5-2/h7,10,12,16,18,20H,4-6,8-9,11,13-14H2,1-3H3,(H,24,28)(H,25,27)/t16-,18-,20-/m1/s1.

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

N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide has a molecular weight of 431.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide is sourced from PubChem (CID 54657176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).