N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide

C26H33N5O5 — CID 54657304

About N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide

N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide (PubChem CID 54657304) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide
• PubChem CID: 54657304
• Molecular Formula: C26H33N5O5
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.25
• IUPAC Name: N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide
• SMILES: Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C26H33N5O5/c1-15-20(13-30(2)29-15)28-24(32)12-18-8-9-21-23(36-18)14-35-22-10-7-17(11-19(22)26(34)31(21)3)27-25(33)16-5-4-6-16/h7,10-11,13,16,18,21,23H,4-6,8-9,12,14H2,1-3H3,(H,27,33)(H,28,32)/t18-,21-,23-/m0/s1
• InChIKey: GJNGNQIURSTLTK-HARLFGEKSA-N
• XLogP: 2.88
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide?

The IUPAC name of N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide (CID 54657304) is N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide is Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1.

What is the InChIKey of N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide?

The InChIKey is GJNGNQIURSTLTK-HARLFGEKSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-15-20(13-30(2)29-15)28-24(32)12-18-8-9-21-23(36-18)14-35-22-10-7-17(11-19(22)26(34)31(21)3)27-25(33)16-5-4-6-16/h7,10-11,13,16,18,21,23H,4-6,8-9,12,14H2,1-3H3,(H,27,33)(H,28,32)/t18-,21-,23-/m0/s1.

What are the key properties of N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide?

N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54657304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).