4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

C30H35N3O6 — CID 54624155

About 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 54624155) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 54624155
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2
• InChI: InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)25-13-23(24-7-5-6-8-26(24)38-4)14-31-28(25)39-27(19)17-32(3)16-21-9-11-22(12-10-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20-,27+/m0/s1
• InChIKey: XFBSSZTUFSXVIL-OWOAZTCBSA-N
• XLogP: 3.81
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 54624155) is 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2.

What is the InChIKey of 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is XFBSSZTUFSXVIL-OWOAZTCBSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)25-13-23(24-7-5-6-8-26(24)38-4)14-31-28(25)39-27(19)17-32(3)16-21-9-11-22(12-10-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20-,27+/m0/s1.

What are the key properties of 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 533.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54624155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).