2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H33N7O5S — CID 18237515

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18237515) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18237515
• Molecular Formula: C25H33N7O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CSCCC(NC(=O)C(C)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H33N7O5S/c1-14(26)22(33)30-19(7-8-38-2)23(34)31-20(10-16-12-27-13-29-16)24(35)32-21(25(36)37)9-15-11-28-18-6-4-3-5-17(15)18/h3-6,11-14,19-21,28H,7-10,26H2,1-2H3,(H,27,29)(H,30,33)(H,31,34)(H,32,35)(H,36,37)
• InChIKey: VYTQHEMUJVKGLG-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 195.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18237515) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(NC(=O)C(C)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is VYTQHEMUJVKGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-14(26)22(33)30-19(7-8-38-2)23(34)31-20(10-16-12-27-13-29-16)24(35)32-21(25(36)37)9-15-11-28-18-6-4-3-5-17(15)18/h3-6,11-14,19-21,28H,7-10,26H2,1-2H3,(H,27,29)(H,30,33)(H,31,34)(H,32,35)(H,36,37).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 543.65 g/mol, XLogP of 0.32, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18237515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).