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

C29H38N4O5 — CID 54629523

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea (PubChem CID 54629523) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
• PubChem CID: 54629523
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
• SMILES: COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C29H38N4O5/c1-19(2)10-9-11-22-14-23-27(30-15-22)38-26(20(3)16-33(28(23)35)21(4)18-34)17-32(5)29(36)31-24-12-7-8-13-25(24)37-6/h7-8,12-15,19-21,26,34H,10,16-18H2,1-6H3,(H,31,36)/t20-,21+,26+/m0/s1
• InChIKey: GHLNOYGMUFHXBT-LZCXECNNSA-N
• XLogP: 3.87
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.87
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 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea (CID 54629523) is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea is COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

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

The InChIKey is GHLNOYGMUFHXBT-LZCXECNNSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-19(2)10-9-11-22-14-23-27(30-15-22)38-26(20(3)16-33(28(23)35)21(4)18-34)17-32(5)29(36)31-24-12-7-8-13-25(24)37-6/h7-8,12-15,19-21,26,34H,10,16-18H2,1-6H3,(H,31,36)/t20-,21+,26+/m0/s1.

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea has a molecular weight of 522.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54629523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).