4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C24H34N6O7S — CID 19947148

About 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 19947148) has the molecular formula C24H34N6O7S and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19947148
• Molecular Formula: C24H34N6O7S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O
• InChI: InChI=1S/C24H34N6O7S/c1-12(31)20(23(35)29-18(24(36)37)10-19(26)32)30-22(34)17(7-8-38-2)28-21(33)15(25)9-13-11-27-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,20,27,31H,7-10,25H2,1-2H3,(H2,26,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37)
• InChIKey: GQJGZGBPYPISFV-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 19947148) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GQJGZGBPYPISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O7S/c1-12(31)20(23(35)29-18(24(36)37)10-19(26)32)30-22(34)17(7-8-38-2)28-21(33)15(25)9-13-11-27-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,20,27,31H,7-10,25H2,1-2H3,(H2,26,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37).

What are the key properties of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 550.64 g/mol, XLogP of -1.41, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19947148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).