2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide

C27H37N3O5 — CID 54624937

About 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide

2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide (PubChem CID 54624937) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide
• PubChem CID: 54624937
• Molecular Formula: C27H37N3O5
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.27
• IUPAC Name: 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)CC1CC1
• InChI: InChI=1S/C27H37N3O5/c1-18-15-30(19(2)17-31)26(33)22-12-21(8-11-27(34)9-4-5-10-27)14-28-25(22)35-23(18)16-29(3)24(32)13-20-6-7-20/h12,14,18-20,23,31,34H,4-7,9-10,13,15-17H2,1-3H3/t18-,19-,23-/m1/s1
• InChIKey: JJESZCNZYAVZKO-DNVFCKCGSA-N
• XLogP: 2.22
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	2.22
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 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide?

The IUPAC name of 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide (CID 54624937) is 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide.

What is the SMILES notation for 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide?

The canonical SMILES for 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)CC1CC1.

What is the InChIKey of 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide?

The InChIKey is JJESZCNZYAVZKO-DNVFCKCGSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-18-15-30(19(2)17-31)26(33)22-12-21(8-11-27(34)9-4-5-10-27)14-28-25(22)35-23(18)16-29(3)24(32)13-20-6-7-20/h12,14,18-20,23,31,34H,4-7,9-10,13,15-17H2,1-3H3/t18-,19-,23-/m1/s1.

What are the key properties of 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide?

2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide has a molecular weight of 483.61 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-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-methylacetamide is sourced from PubChem (CID 54624937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).