(4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid

C41H41N3O7 — CID 178064907

About (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid

(4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid (PubChem CID 178064907) has the molecular formula C41H41N3O7 and a molecular weight of 687.79 g/mol. Its IUPAC name is (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
• PubChem CID: 178064907
• Molecular Formula: C41H41N3O7
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.29
• IUPAC Name: (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
• SMILES: C[C@H](CCC(=O)O)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)C(Cc1ccccc1)C1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C41H41N3O7/c1-26(20-21-37(47)48)35(45)24-42-36(46)25-43-40(50)34(23-28-14-6-3-7-15-28)44-41(51)39(49)33(22-27-12-4-2-5-13-27)38-31-18-10-8-16-29(31)30-17-9-11-19-32(30)38/h2-19,26,33-34,38H,20-25H2,1H3,(H,42,46)(H,43,50)(H,44,51)(H,47,48)/t26-,33?,34+/m1/s1
• InChIKey: SBOIJAZRDWSNNY-UVYOXQOCSA-N
• XLogP: 4.26
• TPSA: 158.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?

The IUPAC name of (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid (CID 178064907) is (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid.

What is the SMILES notation for (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?

The canonical SMILES for (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid is C[C@H](CCC(=O)O)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)C(Cc1ccccc1)C1c2ccccc2-c2ccccc21.

What is the InChIKey of (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?

The InChIKey is SBOIJAZRDWSNNY-UVYOXQOCSA-N. The full InChI is InChI=1S/C41H41N3O7/c1-26(20-21-37(47)48)35(45)24-42-36(46)25-43-40(50)34(23-28-14-6-3-7-15-28)44-41(51)39(49)33(22-27-12-4-2-5-13-27)38-31-18-10-8-16-29(31)30-17-9-11-19-32(30)38/h2-19,26,33-34,38H,20-25H2,1H3,(H,42,46)(H,43,50)(H,44,51)(H,47,48)/t26-,33?,34+/m1/s1.

What are the key properties of (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?

(4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid has a molecular weight of 687.79 g/mol, XLogP of 4.26, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid is sourced from PubChem (CID 178064907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).