5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid

C36H43N3O7 — CID 175426773

About 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid

5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid (PubChem CID 175426773) has the molecular formula C36H43N3O7 and a molecular weight of 629.75 g/mol. Its IUPAC name is 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
• PubChem CID: 175426773
• Molecular Formula: C36H43N3O7
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.31
• IUPAC Name: 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
• SMILES: CC(CCCc1cc(NC(=O)C(C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO)C(=O)O
• InChI: InChI=1S/C36H43N3O7/c1-21(2)32(39-36(45)46-20-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31)34(42)37-23(4)33(41)38-26-17-16-25(19-40)24(18-26)11-9-10-22(3)35(43)44/h5-8,12-18,21-23,31-32,40H,9-11,19-20H2,1-4H3,(H,37,42)(H,38,41)(H,39,45)(H,43,44)
• InChIKey: XYTFTNOUEQRTBT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid?

The IUPAC name of 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid (CID 175426773) is 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid.

What is the SMILES notation for 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid?

The canonical SMILES for 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid is CC(CCCc1cc(NC(=O)C(C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO)C(=O)O.

What is the InChIKey of 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid?

The InChIKey is XYTFTNOUEQRTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O7/c1-21(2)32(39-36(45)46-20-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31)34(42)37-23(4)33(41)38-26-17-16-25(19-40)24(18-26)11-9-10-22(3)35(43)44/h5-8,12-18,21-23,31-32,40H,9-11,19-20H2,1-4H3,(H,37,42)(H,38,41)(H,39,45)(H,43,44).

What are the key properties of 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid?

5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid has a molecular weight of 629.75 g/mol, XLogP of 5.23, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 175426773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).