2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide

C29H37N3O5S — CID 54654794

About 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide

2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 54654794) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
• PubChem CID: 54654794
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
• SMILES: CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21
• InChI: InChI=1S/C29H37N3O5S/c1-32-24-11-10-21(15-27(33)30-17-19-6-3-2-4-7-19)37-26(24)18-36-25-12-9-20(14-23(25)29(32)35)31-28(34)16-22-8-5-13-38-22/h5,8-9,12-14,19,21,24,26H,2-4,6-7,10-11,15-18H2,1H3,(H,30,33)(H,31,34)/t21-,24-,26+/m1/s1
• InChIKey: ZXVFSIFYNPKTTN-QQSVUBKYSA-N
• XLogP: 4.40
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide?

The IUPAC name of 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide (CID 54654794) is 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide.

What is the SMILES notation for 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide?

The canonical SMILES for 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide is CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21.

What is the InChIKey of 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide?

The InChIKey is ZXVFSIFYNPKTTN-QQSVUBKYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-32-24-11-10-21(15-27(33)30-17-19-6-3-2-4-7-19)37-26(24)18-36-25-12-9-20(14-23(25)29(32)35)31-28(34)16-22-8-5-13-38-22/h5,8-9,12-14,19,21,24,26H,2-4,6-7,10-11,15-18H2,1H3,(H,30,33)(H,31,34)/t21-,24-,26+/m1/s1.

What are the key properties of 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide?

2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 539.70 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 54654794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).