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

C26H39N3O4 — CID 54627111

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

(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54627111) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54627111
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O
• InChI: InChI=1S/C26H39N3O4/c1-18-14-29(19(2)17-30)26(32)23-12-22(11-10-20(3)31)13-27-25(23)33-24(18)16-28(4)15-21-8-6-5-7-9-21/h12-13,18-21,24,30-31H,5-9,14-17H2,1-4H3/t18-,19+,20+,24+/m0/s1
• InChIKey: PFFMDVLFLZXIRO-UECWXEIQSA-N
• XLogP: 2.55
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	2.55
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 (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54627111) is (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O.

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

The InChIKey is PFFMDVLFLZXIRO-UECWXEIQSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-18-14-29(19(2)17-30)26(32)23-12-22(11-10-20(3)31)13-27-25(23)33-24(18)16-28(4)15-21-8-6-5-7-9-21/h12-13,18-21,24,30-31H,5-9,14-17H2,1-4H3/t18-,19+,20+,24+/m0/s1.

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

(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 457.62 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54627111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).