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

C24H22N6O7S — CID 88897941

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

(2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 88897941) has the molecular formula C24H22N6O7S and a molecular weight of 538.54 g/mol. Its IUPAC name is (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 88897941
• Molecular Formula: C24H22N6O7S
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.13
• IUPAC Name: (2S)-3-[(3,5-dihydroxybenzoyl)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)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O
• InChI: InChI=1S/C24H22N6O7S/c1-11-20(38-24(27-11)29-19(33)7-12-3-2-4-17-16(12)9-26-30-17)22(35)28-18(23(36)37)10-25-21(34)13-5-14(31)8-15(32)6-13/h2-6,8-9,18,31-32H,7,10H2,1H3,(H,25,34)(H,26,30)(H,28,35)(H,36,37)(H,27,29,33)/t18-/m0/s1
• InChIKey: UBWBNUBGDNJZHK-SFHVURJKSA-N
• XLogP: 1.53
• TPSA: 206.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 88897941) is (2S)-3-[(3,5-dihydroxybenzoyl)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 (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[(3,5-dihydroxybenzoyl)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)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O.

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

The InChIKey is UBWBNUBGDNJZHK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N6O7S/c1-11-20(38-24(27-11)29-19(33)7-12-3-2-4-17-16(12)9-26-30-17)22(35)28-18(23(36)37)10-25-21(34)13-5-14(31)8-15(32)6-13/h2-6,8-9,18,31-32H,7,10H2,1H3,(H,25,34)(H,26,30)(H,28,35)(H,36,37)(H,27,29,33)/t18-/m0/s1.

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

(2S)-3-[(3,5-dihydroxybenzoyl)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 538.54 g/mol, XLogP of 1.53, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(3,5-dihydroxybenzoyl)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 88897941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).