2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C34H47F2N5O9 — CID 21016158

About 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 21016158) has the molecular formula C34H47F2N5O9 and a molecular weight of 707.77 g/mol. Its IUPAC name is 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 21016158
• Molecular Formula: C34H47F2N5O9
• Molecular Weight: 707.77 g/mol
• Exact Mass: 707.33
• IUPAC Name: 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)C1CC(F)(F)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C34H47F2N5O9/c1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3/h6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48)
• InChIKey: QAEABJUHMPQYDU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.77
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 21016158) is 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)C1CC(F)(F)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.

What is the InChIKey of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is QAEABJUHMPQYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F2N5O9/c1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3/h6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48).

What are the key properties of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 707.77 g/mol, XLogP of 2.47, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 21016158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).