(2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide

C29H46N6O6 — CID 158680433

About (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide

(2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide (PubChem CID 158680433) has the molecular formula C29H46N6O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
• PubChem CID: 158680433
• Molecular Formula: C29H46N6O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.35
• IUPAC Name: (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@H](C)CC2CCCCC2)C[C@H]1n1nncc1C(C)(C)O
• InChI: InChI=1S/C29H46N6O6/c1-18(15-19-11-7-5-8-12-19)27(39)34-17-20(35-21(16-31-33-35)28(2,3)40)23(41-4)22(34)26(38)32-29(24(36)25(30)37)13-9-6-10-14-29/h16,18-20,22-23,40H,5-15,17H2,1-4H3,(H2,30,37)(H,32,38)/t18-,20-,22+,23+/m1/s1
• InChIKey: IUQDYVWNDROBRW-SQMBMXPBSA-N
• XLogP: 1.75
• TPSA: 169.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	1.75
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,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide (CID 158680433) is (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide is CO[C@@H]1[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@H](C)CC2CCCCC2)C[C@H]1n1nncc1C(C)(C)O.

What is the InChIKey of (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

The InChIKey is IUQDYVWNDROBRW-SQMBMXPBSA-N. The full InChI is InChI=1S/C29H46N6O6/c1-18(15-19-11-7-5-8-12-19)27(39)34-17-20(35-21(16-31-33-35)28(2,3)40)23(41-4)22(34)26(38)32-29(24(36)25(30)37)13-9-6-10-14-29/h16,18-20,22-23,40H,5-15,17H2,1-4H3,(H2,30,37)(H,32,38)/t18-,20-,22+,23+/m1/s1.

What are the key properties of (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide?

(2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide has a molecular weight of 574.72 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-3-methoxy-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158680433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).