(2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide

C28H43N7O5 — CID 138738853

About (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide (PubChem CID 138738853) has the molecular formula C28H43N7O5 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
• PubChem CID: 138738853
• Molecular Formula: C28H43N7O5
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.33
• IUPAC Name: (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(N)CC23CCC(CC2)C3)C1
• InChI: InChI=1S/C28H43N7O5/c1-26(2,40)21-15-31-33-35(21)18-12-20(24(38)32-28(22(36)23(30)37)8-4-3-5-9-28)34(16-18)25(39)19(29)14-27-10-6-17(13-27)7-11-27/h15,17-20,40H,3-14,16,29H2,1-2H3,(H2,30,37)(H,32,38)/t17?,18-,19?,20-,27?/m0/s1
• InChIKey: MJCUELGZYLOSJP-QWOGHHNWSA-N
• XLogP: 0.82
• TPSA: 186.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
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-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide (CID 138738853) is (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(N)CC23CCC(CC2)C3)C1.

What is the InChIKey of (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

The InChIKey is MJCUELGZYLOSJP-QWOGHHNWSA-N. The full InChI is InChI=1S/C28H43N7O5/c1-26(2,40)21-15-31-33-35(21)18-12-20(24(38)32-28(22(36)23(30)37)8-4-3-5-9-28)34(16-18)25(39)19(29)14-27-10-6-17(13-27)7-11-27/h15,17-20,40H,3-14,16,29H2,1-2H3,(H2,30,37)(H,32,38)/t17?,18-,19?,20-,27?/m0/s1.

What are the key properties of (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-amino-3-(1-bicyclo[2.2.1]heptanyl)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138738853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).