4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

C24H30N8O6S — CID 19943808

About 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 19943808) has the molecular formula C24H30N8O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19943808
• Molecular Formula: C24H30N8O6S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H30N8O6S/c25-15(5-12-8-28-16-4-2-1-3-14(12)16)21(34)32-19(10-39)23(36)30-17(6-13-9-27-11-29-13)22(35)31-18(24(37)38)7-20(26)33/h1-4,8-9,11,15,17-19,28,39H,5-7,10,25H2,(H2,26,33)(H,27,29)(H,30,36)(H,31,35)(H,32,34)(H,37,38)
• InChIKey: JXORXMUSPJTUFL-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 238.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 19943808) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is JXORXMUSPJTUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O6S/c25-15(5-12-8-28-16-4-2-1-3-14(12)16)21(34)32-19(10-39)23(36)30-17(6-13-9-27-11-29-13)22(35)31-18(24(37)38)7-20(26)33/h1-4,8-9,11,15,17-19,28,39H,5-7,10,25H2,(H2,26,33)(H,27,29)(H,30,36)(H,31,35)(H,32,34)(H,37,38).

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 558.62 g/mol, XLogP of -1.65, 14 rotatable bonds, 9 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]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19943808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).