N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide

C29H32N4O6 — CID 54655263

About N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 54655263) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 54655263
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1
• InChI: InChI=1S/C29H32N4O6/c1-17-13-23(32-39-17)28(35)31-20-9-12-25-22(14-20)29(36)33(3)24-11-10-21(38-26(24)16-37-25)15-27(34)30-18(2)19-7-5-4-6-8-19/h4-9,12-14,18,21,24,26H,10-11,15-16H2,1-3H3,(H,30,34)(H,31,35)/t18-,21+,24+,26+/m1/s1
• InChIKey: QPXCRYPJEFDDNY-WQTMURJGSA-N
• XLogP: 3.88
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 54655263) is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1.

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

The InChIKey is QPXCRYPJEFDDNY-WQTMURJGSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-17-13-23(32-39-17)28(35)31-20-9-12-25-22(14-20)29(36)33(3)24-11-10-21(38-26(24)16-37-25)15-27(34)30-18(2)19-7-5-4-6-8-19/h4-9,12-14,18,21,24,26H,10-11,15-16H2,1-3H3,(H,30,34)(H,31,35)/t18-,21+,24+,26+/m1/s1.

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

N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).