4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C24H32N6O8S — CID 22656942

About 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22656942) has the molecular formula C24H32N6O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22656942
• Molecular Formula: C24H32N6O8S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.20
• IUPAC Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H32N6O8S/c1-39-7-6-16(28-21(34)14(25)9-19(26)31)22(35)29-17(10-20(32)33)23(36)30-18(24(37)38)8-12-11-27-15-5-3-2-4-13(12)15/h2-5,11,14,16-18,27H,6-10,25H2,1H3,(H2,26,31)(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38)
• InChIKey: NGFJLTVSDQBEBZ-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 22656942) is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NGFJLTVSDQBEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O8S/c1-39-7-6-16(28-21(34)14(25)9-19(26)31)22(35)29-17(10-20(32)33)23(36)30-18(24(37)38)8-12-11-27-15-5-3-2-4-13(12)15/h2-5,11,14,16-18,27H,6-10,25H2,1H3,(H2,26,31)(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38).

What are the key properties of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 564.62 g/mol, XLogP of -1.32, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22656942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).