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

C25H36N6O6S — CID 19943852

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 19943852) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19943852
• Molecular Formula: C25H36N6O6S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.24
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H36N6O6S/c1-13(2)9-19(23(34)29-18(25(36)37)7-8-21(27)32)30-24(35)20(12-38)31-22(33)16(26)10-14-11-28-17-6-4-3-5-15(14)17/h3-6,11,13,16,18-20,28,38H,7-10,12,26H2,1-2H3,(H2,27,32)(H,29,34)(H,30,35)(H,31,33)(H,36,37)
• InChIKey: UMDYRVALVWHYEO-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 19943852) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is UMDYRVALVWHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-13(2)9-19(23(34)29-18(25(36)37)7-8-21(27)32)30-24(35)20(12-38)31-22(33)16(26)10-14-11-28-17-6-4-3-5-15(14)17/h3-6,11,13,16,18-20,28,38H,7-10,12,26H2,1-2H3,(H2,27,32)(H,29,34)(H,30,35)(H,31,33)(H,36,37).

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 548.67 g/mol, XLogP of -0.18, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19943852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).