(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C36H43N5O8 — CID 146192052

About (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146192052) has the molecular formula C36H43N5O8 and a molecular weight of 673.77 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 146192052
• Molecular Formula: C36H43N5O8
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.31
• IUPAC Name: (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(O[C@H]2C[C@@H](C(=O)NC3(C(=O)C(N)=O)CCOCC3)N(C(=O)C(CC3CCCCC3)NC(=O)c3ccc4ccccc4c3)C2)no1
• InChI: InChI=1S/C36H43N5O8/c1-22-17-30(40-49-22)48-27-20-29(34(45)39-36(31(42)32(37)43)13-15-47-16-14-36)41(21-27)35(46)28(18-23-7-3-2-4-8-23)38-33(44)26-12-11-24-9-5-6-10-25(24)19-26/h5-6,9-12,17,19,23,27-29H,2-4,7-8,13-16,18,20-21H2,1H3,(H2,37,43)(H,38,44)(H,39,45)/t27-,28?,29-/m0/s1
• InChIKey: UCUMOOILOZUFMT-QBGWAWDMSA-N
• XLogP: 2.97
• TPSA: 183.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 146192052) is (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is Cc1cc(O[C@H]2C[C@@H](C(=O)NC3(C(=O)C(N)=O)CCOCC3)N(C(=O)C(CC3CCCCC3)NC(=O)c3ccc4ccccc4c3)C2)no1.

What is the InChIKey of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is UCUMOOILOZUFMT-QBGWAWDMSA-N. The full InChI is InChI=1S/C36H43N5O8/c1-22-17-30(40-49-22)48-27-20-29(34(45)39-36(31(42)32(37)43)13-15-47-16-14-36)41(21-27)35(46)28(18-23-7-3-2-4-8-23)38-33(44)26-12-11-24-9-5-6-10-25(24)19-26/h5-6,9-12,17,19,23,27-29H,2-4,7-8,13-16,18,20-21H2,1H3,(H2,37,43)(H,38,44)(H,39,45)/t27-,28?,29-/m0/s1.

What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 673.77 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).