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

C25H26N6O6S — CID 123500157

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

methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 123500157) has the molecular formula C25H26N6O6S and a molecular weight of 538.59 g/mol. Its IUPAC name is methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 123500157
• Molecular Formula: C25H26N6O6S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.16
• IUPAC Name: methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)C(CNCc1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C
• InChI: InChI=1S/C25H26N6O6S/c1-13-22(38-25(28-13)30-21(34)8-15-4-3-5-19-18(15)11-27-31-19)23(35)29-20(24(36)37-2)12-26-10-14-6-16(32)9-17(33)7-14/h3-7,9,11,20,26,32-33H,8,10,12H2,1-2H3,(H,27,31)(H,29,35)(H,28,30,34)
• InChIKey: IUTZVXCPYIHDIG-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 178.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (CID 123500157) is methyl 3-[(3,5-dihydroxyphenyl)methylamino]-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 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)C(CNCc1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C.

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

The InChIKey is IUTZVXCPYIHDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6S/c1-13-22(38-25(28-13)30-21(34)8-15-4-3-5-19-18(15)11-27-31-19)23(35)29-20(24(36)37-2)12-26-10-14-6-16(32)9-17(33)7-14/h3-7,9,11,20,26,32-33H,8,10,12H2,1-2H3,(H,27,31)(H,29,35)(H,28,30,34).

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

methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 538.59 g/mol, XLogP of 1.98, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3,5-dihydroxyphenyl)methylamino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 123500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).