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

C29H37N5O6 — CID 19946058

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19946058) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 19946058
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H37N5O6/c1-16(2)12-24(33-27(37)22(30)14-19-15-31-23-7-5-4-6-21(19)23)28(38)32-17(3)26(36)34-25(29(39)40)13-18-8-10-20(35)11-9-18/h4-11,15-17,22,24-25,31,35H,12-14,30H2,1-3H3,(H,32,38)(H,33,37)(H,34,36)(H,39,40)
• InChIKey: HUKJHPOEVYKMJQ-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	1.59
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-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 19946058) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is HUKJHPOEVYKMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-16(2)12-24(33-27(37)22(30)14-19-15-31-23-7-5-4-6-21(19)23)28(38)32-17(3)26(36)34-25(29(39)40)13-18-8-10-20(35)11-9-18/h4-11,15-17,22,24-25,31,35H,12-14,30H2,1-3H3,(H,32,38)(H,33,37)(H,34,36)(H,39,40).

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 1.59, 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-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19946058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).