2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid

C31H40N4O6 — CID 54411329

About 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid

2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid (PubChem CID 54411329) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid
• PubChem CID: 54411329
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid
• SMILES: CN(CC(Cc1ccccc1)C(=O)O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H40N4O6/c1-30(2,3)41-29(40)34-31(4,5)28(39)33-25(17-21-18-32-24-15-11-10-14-23(21)24)26(36)35(6)19-22(27(37)38)16-20-12-8-7-9-13-20/h7-15,18,22,25,32H,16-17,19H2,1-6H3,(H,33,39)(H,34,40)(H,37,38)
• InChIKey: VUIVXYBCSQQWLB-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid?

The IUPAC name of 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid (CID 54411329) is 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid.

What is the SMILES notation for 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid?

The canonical SMILES for 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid is CN(CC(Cc1ccccc1)C(=O)O)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid?

The InChIKey is VUIVXYBCSQQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-30(2,3)41-29(40)34-31(4,5)28(39)33-25(17-21-18-32-24-15-11-10-14-23(21)24)26(36)35(6)19-22(27(37)38)16-20-12-8-7-9-13-20/h7-15,18,22,25,32H,16-17,19H2,1-6H3,(H,33,39)(H,34,40)(H,37,38).

What are the key properties of 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid?

2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 54411329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).