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

C29H42N4O4 — CID 54623375

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

1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea (PubChem CID 54623375) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea
• PubChem CID: 54623375
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(C#CC3CCCCC3)cc2C1=O
• InChI: InChI=1S/C29H42N4O4/c1-20-17-33(21(2)19-34)28(35)25-15-23(14-13-22-9-5-4-6-10-22)16-30-27(25)37-26(20)18-32(3)29(36)31-24-11-7-8-12-24/h15-16,20-22,24,26,34H,4-12,17-19H2,1-3H3,(H,31,36)/t20-,21+,26+/m0/s1
• InChIKey: JXOWTRDRSPXSDM-LZCXECNNSA-N
• XLogP: 3.82
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.82
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,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea?

The IUPAC name of 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea (CID 54623375) is 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea.

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

The canonical SMILES for 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(C#CC3CCCCC3)cc2C1=O.

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

The InChIKey is JXOWTRDRSPXSDM-LZCXECNNSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-20-17-33(21(2)19-34)28(35)25-15-23(14-13-22-9-5-4-6-10-22)16-30-27(25)37-26(20)18-32(3)29(36)31-24-11-7-8-12-24/h15-16,20-22,24,26,34H,4-12,17-19H2,1-3H3,(H,31,36)/t20-,21+,26+/m0/s1.

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

1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea has a molecular weight of 510.68 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclopentyl-1-methylurea is sourced from PubChem (CID 54623375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).