2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

C25H35N5O7 — CID 18234916

About 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18234916) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18234916
• Molecular Formula: C25H35N5O7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O
• InChI: InChI=1S/C25H35N5O7/c1-4-13(2)21(25(36)37)30-24(35)19(11-15-12-27-17-8-6-5-7-16(15)17)29-23(34)18(9-10-20(31)32)28-22(33)14(3)26/h5-8,12-14,18-19,21,27H,4,9-11,26H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37)
• InChIKey: NWRWWZXEMHYZIR-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18234916) is 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is NWRWWZXEMHYZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-4-13(2)21(25(36)37)30-24(35)19(11-15-12-27-17-8-6-5-7-16(15)17)29-23(34)18(9-10-20(31)32)28-22(33)14(3)26/h5-8,12-14,18-19,21,27H,4,9-11,26H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 517.58 g/mol, XLogP of 0.51, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18234916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).