2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H37N5O5 — CID 18236820

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18236820) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18236820
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H37N5O5/c1-17(2)13-23(32-26(35)18(3)30)27(36)33-24(14-19-9-5-4-6-10-19)28(37)34-25(29(38)39)15-20-16-31-22-12-8-7-11-21(20)22/h4-12,16-18,23-25,31H,13-15,30H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)
• InChIKey: QJINGEYYTUSMGT-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 166.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18236820) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is QJINGEYYTUSMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-17(2)13-23(32-26(35)18(3)30)27(36)33-24(14-19-9-5-4-6-10-19)28(37)34-25(29(38)39)15-20-16-31-22-12-8-7-11-21(20)22/h4-12,16-18,23-25,31H,13-15,30H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39).

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

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 535.65 g/mol, XLogP of 1.89, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18236820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).