5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid

C31H29N3O6S — CID 11296072

About 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid

5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid (PubChem CID 11296072) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid
• PubChem CID: 11296072
• Molecular Formula: C31H29N3O6S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.18
• IUPAC Name: 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid
• SMILES: NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C31H29N3O6S/c32-25(27(35)16-20(30(37)38)15-21-17-33-26-4-2-1-3-24(21)26)13-18-5-9-22(10-6-18)40-23-11-7-19(8-12-23)14-28-29(36)34-31(39)41-28/h1-12,17,20,25,28,33H,13-16,32H2,(H,37,38)(H,34,36,39)
• InChIKey: CWVKSAZMLQWRGY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 151.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?

The IUPAC name of 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid (CID 11296072) is 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid.

What is the SMILES notation for 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?

The canonical SMILES for 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid is NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?

The InChIKey is CWVKSAZMLQWRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S/c32-25(27(35)16-20(30(37)38)15-21-17-33-26-4-2-1-3-24(21)26)13-18-5-9-22(10-6-18)40-23-11-7-19(8-12-23)14-28-29(36)34-31(39)41-28/h1-12,17,20,25,28,33H,13-16,32H2,(H,37,38)(H,34,36,39).

What are the key properties of 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid?

5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid has a molecular weight of 571.66 g/mol, XLogP of 4.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid is sourced from PubChem (CID 11296072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).