1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

C28H37N5O5 — CID 54630990

About 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 54630990) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• PubChem CID: 54630990
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C28H37N5O5/c1-17-14-33(18(2)16-34)27(35)23-12-22(11-10-21-8-6-7-9-21)13-29-26(23)37-24(17)15-32(5)28(36)30-25-19(3)31-38-20(25)4/h12-13,17-18,21,24,34H,6-9,14-16H2,1-5H3,(H,30,36)/t17-,18-,24-/m1/s1
• InChIKey: NPCZAMUWZHFPIE-QZTZHPFYSA-N
• XLogP: 3.61
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The IUPAC name of 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 54630990) is 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

What is the SMILES notation for 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The canonical SMILES for 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C.

What is the InChIKey of 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The InChIKey is NPCZAMUWZHFPIE-QZTZHPFYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-17-14-33(18(2)16-34)27(35)23-12-22(11-10-21-8-6-7-9-21)13-29-26(23)37-24(17)15-32(5)28(36)30-25-19(3)31-38-20(25)4/h12-13,17-18,21,24,34H,6-9,14-16H2,1-5H3,(H,30,36)/t17-,18-,24-/m1/s1.

What are the key properties of 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea has a molecular weight of 523.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-8-(2-cyclopentylethynyl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 54630990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).