(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C27H41N3O4 — CID 54629698

About (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54629698) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54629698
• Molecular Formula: C27H41N3O4
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.31
• IUPAC Name: (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2
• InChI: InChI=1S/C27H41N3O4/c1-19(2)7-6-8-23-13-24-26(28-14-23)34-25(17-29(5)16-22-9-11-33-12-10-22)20(3)15-30(27(24)32)21(4)18-31/h13-14,19-22,25,31H,7,9-12,15-18H2,1-5H3/t20-,21-,25+/m0/s1
• InChIKey: VUNRHLJYAFMUCC-STWLZBDKSA-N
• XLogP: 3.06
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54629698) is (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2.

What is the InChIKey of (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is VUNRHLJYAFMUCC-STWLZBDKSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-19(2)7-6-8-23-13-24-26(28-14-23)34-25(17-29(5)16-22-9-11-33-12-10-22)20(3)15-30(27(24)32)21(4)18-31/h13-14,19-22,25,31H,7,9-12,15-18H2,1-5H3/t20-,21-,25+/m0/s1.

What are the key properties of (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 471.64 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54629698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).