4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C26H26N4O6S — CID 10006967

About 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 10006967) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 10006967
• Molecular Formula: C26H26N4O6S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.16
• IUPAC Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CC(NC(=O)C(S)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H26N4O6S/c31-23(32)11-20(29-25(34)22(37)10-15-13-28-19-8-4-2-6-17(15)19)24(33)30-21(26(35)36)9-14-12-27-18-7-3-1-5-16(14)18/h1-8,12-13,20-22,27-28,37H,9-11H2,(H,29,34)(H,30,33)(H,31,32)(H,35,36)
• InChIKey: BIWUREJQPMAOPV-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 164.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 10006967) is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid is O=C(O)CC(NC(=O)C(S)Cc1c[nH]c2ccccc12)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-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is BIWUREJQPMAOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c31-23(32)11-20(29-25(34)22(37)10-15-13-28-19-8-4-2-6-17(15)19)24(33)30-21(26(35)36)9-14-12-27-18-7-3-1-5-16(14)18/h1-8,12-13,20-22,27-28,37H,9-11H2,(H,29,34)(H,30,33)(H,31,32)(H,35,36).

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

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 522.58 g/mol, XLogP of 2.26, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10006967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).