1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine

C26H29N7O6S — CID 134542336

About 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine

1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine (PubChem CID 134542336) has the molecular formula C26H29N7O6S and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine.

Molecular Properties

• Compound Name: 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine
• PubChem CID: 134542336
• Molecular Formula: C26H29N7O6S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.19
• IUPAC Name: 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine
• SMILES: COc1cccc(OC)c1N/C(=N/S(=O)(=O)[C@@H](C)[C@H](C)c1ncc(C)cn1)NNC(=O)c1noc2ccccc12
• InChI: InChI=1S/C26H29N7O6S/c1-15-13-27-24(28-14-15)16(2)17(3)40(35,36)33-26(29-23-20(37-4)11-8-12-21(23)38-5)31-30-25(34)22-18-9-6-7-10-19(18)39-32-22/h6-14,16-17H,1-5H3,(H,30,34)(H2,29,31,33)/t16-,17-/m0/s1
• InChIKey: QSVQUCZGAPNQIM-IRXDYDNUSA-N
• XLogP: 3.17
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine?

The IUPAC name of 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine (CID 134542336) is 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine.

What is the SMILES notation for 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine?

The canonical SMILES for 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine is COc1cccc(OC)c1N/C(=N/S(=O)(=O)[C@@H](C)[C@H](C)c1ncc(C)cn1)NNC(=O)c1noc2ccccc12.

What is the InChIKey of 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine?

The InChIKey is QSVQUCZGAPNQIM-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29N7O6S/c1-15-13-27-24(28-14-15)16(2)17(3)40(35,36)33-26(29-23-20(37-4)11-8-12-21(23)38-5)31-30-25(34)22-18-9-6-7-10-19(18)39-32-22/h6-14,16-17H,1-5H3,(H,30,34)(H2,29,31,33)/t16-,17-/m0/s1.

What are the key properties of 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine?

1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine has a molecular weight of 567.63 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2-benzoxazole-3-carbonylamino)-3-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylguanidine is sourced from PubChem (CID 134542336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).