2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid

C34H38N6O6 — CID 78064906

About 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 78064906) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 78064906
• Molecular Formula: C34H38N6O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H38N6O6/c1-21(31(43)39-28(33(45)37-20-30(41)42)16-22-10-4-2-5-11-22)38-34(46)29(17-23-12-6-3-7-13-23)40-32(44)26(35)18-24-19-36-27-15-9-8-14-25(24)27/h2-15,19,21,26,28-29,36H,16-18,20,35H2,1H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,42)
• InChIKey: WIUCHQFWFSFTAV-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 195.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid (CID 78064906) is 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is WIUCHQFWFSFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-21(31(43)39-28(33(45)37-20-30(41)42)16-22-10-4-2-5-11-22)38-34(46)29(17-23-12-6-3-7-13-23)40-32(44)26(35)18-24-19-36-27-15-9-8-14-25(24)27/h2-15,19,21,26,28-29,36H,16-18,20,35H2,1H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,42).

What are the key properties of 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid?

2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 626.71 g/mol, XLogP of 1.20, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 78064906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).