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

C25H24N6O7S — CID 88897868

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

methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88897868) has the molecular formula C25H24N6O7S and a molecular weight of 552.57 g/mol. Its IUPAC name is methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 88897868
• Molecular Formula: C25H24N6O7S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.14
• IUPAC Name: methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C
• InChI: InChI=1S/C25H24N6O7S/c1-12-21(39-25(28-12)30-20(34)8-13-4-3-5-18-17(13)10-27-31-18)23(36)29-19(24(37)38-2)11-26-22(35)14-6-15(32)9-16(33)7-14/h3-7,9-10,19,32-33H,8,11H2,1-2H3,(H,26,35)(H,27,31)(H,29,36)(H,28,30,34)/t19-/m0/s1
• InChIKey: LADQHUJPQVEVIU-IBGZPJMESA-N
• XLogP: 1.62
• TPSA: 195.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88897868) is methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C.

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

The InChIKey is LADQHUJPQVEVIU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N6O7S/c1-12-21(39-25(28-12)30-20(34)8-13-4-3-5-18-17(13)10-27-31-18)23(36)29-19(24(37)38-2)11-26-22(35)14-6-15(32)9-16(33)7-14/h3-7,9-10,19,32-33H,8,11H2,1-2H3,(H,26,35)(H,27,31)(H,29,36)(H,28,30,34)/t19-/m0/s1.

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

methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 552.57 g/mol, XLogP of 1.62, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88897868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).