2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

C22H27N7O5 — CID 18236102

About 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 18236102) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• PubChem CID: 18236102
• Molecular Formula: C22H27N7O5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• SMILES: CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C22H27N7O5/c1-12(23)20(32)28-18(7-14-9-24-11-27-14)22(34)29-17(21(33)26-10-19(30)31)6-13-8-25-16-5-3-2-4-15(13)16/h2-5,8-9,11-12,17-18,25H,6-7,10,23H2,1H3,(H,24,27)(H,26,33)(H,28,32)(H,29,34)(H,30,31)
• InChIKey: NZJRWMWJDKJSLX-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 195.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 18236102) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The InChIKey is NZJRWMWJDKJSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-12(23)20(32)28-18(7-14-9-24-11-27-14)22(34)29-17(21(33)26-10-19(30)31)6-13-8-25-16-5-3-2-4-15(13)16/h2-5,8-9,11-12,17-18,25H,6-7,10,23H2,1H3,(H,24,27)(H,26,33)(H,28,32)(H,29,34)(H,30,31).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 469.50 g/mol, XLogP of -0.81, 11 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)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18236102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).