3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid

C22H22N6O5S2 — CID 123524193

About 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid

3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 123524193) has the molecular formula C22H22N6O5S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 123524193
• Molecular Formula: C22H22N6O5S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.11
• IUPAC Name: 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
• SMILES: Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)NC(CNC(O)c1cccs1)C(=O)O
• InChI: InChI=1S/C22H22N6O5S2/c1-11-18(20(31)26-15(21(32)33)10-23-19(30)16-6-3-7-34-16)35-22(25-11)27-17(29)8-12-4-2-5-14-13(12)9-24-28-14/h2-7,9,15,19,23,30H,8,10H2,1H3,(H,24,28)(H,26,31)(H,32,33)(H,25,27,29)
• InChIKey: DPRGHJCQTRPNKC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 169.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 123524193) is 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid is Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)NC(CNC(O)c1cccs1)C(=O)O.

What is the InChIKey of 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The InChIKey is DPRGHJCQTRPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S2/c1-11-18(20(31)26-15(21(32)33)10-23-19(30)16-6-3-7-34-16)35-22(25-11)27-17(29)8-12-4-2-5-14-13(12)9-24-28-14/h2-7,9,15,19,23,30H,8,10H2,1H3,(H,24,28)(H,26,31)(H,32,33)(H,25,27,29).

What are the key properties of 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?

3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 514.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[hydroxy(thiophen-2-yl)methyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123524193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).