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

C31H38N6O5S — CID 18301229

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18301229) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18301229
• Molecular Formula: C31H38N6O5S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C31H38N6O5S/c1-17(2)11-22(32)28(38)35-25(12-18-14-33-23-9-5-3-7-20(18)23)29(39)37-27(16-43)30(40)36-26(31(41)42)13-19-15-34-24-10-6-4-8-21(19)24/h3-10,14-15,17,22,25-27,33-34,43H,11-13,16,32H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)
• InChIKey: YQCREJDBWNDJNC-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 182.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18301229) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is YQCREJDBWNDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-17(2)11-22(32)28(38)35-25(12-18-14-33-23-9-5-3-7-20(18)23)29(39)37-27(16-43)30(40)36-26(31(41)42)13-19-15-34-24-10-6-4-8-21(19)24/h3-10,14-15,17,22,25-27,33-34,43H,11-13,16,32H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 606.75 g/mol, XLogP of 2.28, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18301229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).