N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide

C27H39N3O5 — CID 54628393

About N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide

N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 54628393) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
• PubChem CID: 54628393
• Molecular Formula: C27H39N3O5
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.29
• IUPAC Name: N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(C#CC(C)(C)O)cc2C1=O
• InChI: InChI=1S/C27H39N3O5/c1-18-15-30(19(2)17-31)26(33)22-13-20(11-12-27(3,4)34)14-28-24(22)35-23(18)16-29(5)25(32)21-9-7-6-8-10-21/h13-14,18-19,21,23,31,34H,6-10,15-17H2,1-5H3/t18-,19+,23+/m0/s1
• InChIKey: NQZDRJJBCYNSRJ-YCRNBWNJSA-N
• XLogP: 2.46
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
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 N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?

The IUPAC name of N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide (CID 54628393) is N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide.

What is the SMILES notation for N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?

The canonical SMILES for N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(C#CC(C)(C)O)cc2C1=O.

What is the InChIKey of N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?

The InChIKey is NQZDRJJBCYNSRJ-YCRNBWNJSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-18-15-30(19(2)17-31)26(33)22-13-20(11-12-27(3,4)34)14-28-24(22)35-23(18)16-29(5)25(32)21-9-7-6-8-10-21/h13-14,18-19,21,23,31,34H,6-10,15-17H2,1-5H3/t18-,19+,23+/m0/s1.

What are the key properties of N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?

N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 485.63 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 54628393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).