3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid

C28H47N3O8 — CID 21016338

About 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid

3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid (PubChem CID 21016338) has the molecular formula C28H47N3O8 and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
• PubChem CID: 21016338
• Molecular Formula: C28H47N3O8
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.34
• IUPAC Name: 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
• SMILES: CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)O
• InChI: InChI=1S/C28H47N3O8/c1-7-11-20(23(32)26(35)36)29-24(33)21-14-19(39-28(4,5)6)15-31(21)25(34)22(18-12-9-8-10-13-18)30-27(37)38-16-17(2)3/h17-22H,7-16H2,1-6H3,(H,29,33)(H,30,37)(H,35,36)
• InChIKey: BDZWONIPGCDQPE-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

The IUPAC name of 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid (CID 21016338) is 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid.

What is the SMILES notation for 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

The canonical SMILES for 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid is CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)O.

What is the InChIKey of 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

The InChIKey is BDZWONIPGCDQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O8/c1-7-11-20(23(32)26(35)36)29-24(33)21-14-19(39-28(4,5)6)15-31(21)25(34)22(18-12-9-8-10-13-18)30-27(37)38-16-17(2)3/h17-22H,7-16H2,1-6H3,(H,29,33)(H,30,37)(H,35,36).

What are the key properties of 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid has a molecular weight of 553.70 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid is sourced from PubChem (CID 21016338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).