1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

C24H34N4O4 — CID 54618392

About 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea

1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 54618392) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 54618392
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17-,21-/m1/s1
• InChIKey: MNKHAAOLWRLKCW-CBGDNZLLSA-N
• XLogP: 2.11
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The IUPAC name of 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (CID 54618392) is 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

What is the SMILES notation for 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The canonical SMILES for 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C.

What is the InChIKey of 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

The InChIKey is MNKHAAOLWRLKCW-CBGDNZLLSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17-,21-/m1/s1.

What are the key properties of 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea?

1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 442.56 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 54618392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).