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

C27H37N5O5 — CID 54627515

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea (PubChem CID 54627515) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea
• PubChem CID: 54627515
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea
• SMILES: Cc1noc(C)c1NC(=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/C27H37N5O5/c1-16(2)9-8-10-21-11-22-25(28-12-21)36-23(17(3)13-32(26(22)34)18(4)15-33)14-31(7)27(35)29-24-19(5)30-37-20(24)6/h11-12,16-18,23,33H,9,13-15H2,1-7H3,(H,29,35)/t17-,18+,23+/m1/s1
• InChIKey: NAGIRHASYHXSHM-STSQHVNTSA-N
• XLogP: 3.47
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.47
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 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea (CID 54627515) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea.

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

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea is Cc1noc(C)c1NC(=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 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea?

The InChIKey is NAGIRHASYHXSHM-STSQHVNTSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-16(2)9-8-10-21-11-22-25(28-12-21)36-23(17(3)13-32(26(22)34)18(4)15-33)14-31(7)27(35)29-24-19(5)30-37-20(24)6/h11-12,16-18,23,33H,9,13-15H2,1-7H3,(H,29,35)/t17-,18+,23+/m1/s1.

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea has a molecular weight of 511.62 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-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]-1-methylurea is sourced from PubChem (CID 54627515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).