3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

C29H34N4O5 — CID 166669213

About 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 166669213) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
• PubChem CID: 166669213
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
• SMILES: Cn1cc(CC(NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
• InChI: InChI=1S/C29H34N4O5/c1-29(2,3)38-28(37)31-22(14-18-16-32(4)24-12-8-6-10-20(18)24)26(34)30-23(27(35)36)15-19-17-33(5)25-13-9-7-11-21(19)25/h6-13,16-17,22-23H,14-15H2,1-5H3,(H,30,34)(H,31,37)(H,35,36)/t22-,23?/m1/s1
• InChIKey: UWEJXVWFKJQCJZ-WTQRLHSKSA-N
• XLogP: 3.92
• TPSA: 114.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 166669213) is 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is Cn1cc(CC(NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.

What is the InChIKey of 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?

The InChIKey is UWEJXVWFKJQCJZ-WTQRLHSKSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-29(2,3)38-28(37)31-22(14-18-16-32(4)24-12-8-6-10-20(18)24)26(34)30-23(27(35)36)15-19-17-33(5)25-13-9-7-11-21(19)25/h6-13,16-17,22-23H,14-15H2,1-5H3,(H,30,34)(H,31,37)(H,35,36)/t22-,23?/m1/s1.

What are the key properties of 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?

3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 166669213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).