2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C32H35N5O6 — CID 19955189

About 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19955189) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 19955189
• Molecular Formula: C32H35N5O6
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.26
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C32H35N5O6/c1-19(29(39)37-28(32(42)43)17-22-18-34-26-10-6-5-9-24(22)26)35-31(41)27(16-20-7-3-2-4-8-20)36-30(40)25(33)15-21-11-13-23(38)14-12-21/h2-14,18-19,25,27-28,34,38H,15-17,33H2,1H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43)
• InChIKey: POCSLZMDPABAQP-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 19955189) is 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is POCSLZMDPABAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-19(29(39)37-28(32(42)43)17-22-18-34-26-10-6-5-9-24(22)26)35-31(41)27(16-20-7-3-2-4-8-20)36-30(40)25(33)15-21-11-13-23(38)14-12-21/h2-14,18-19,25,27-28,34,38H,15-17,33H2,1H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43).

What are the key properties of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 585.66 g/mol, XLogP of 1.79, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19955189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).