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

C23H28N6O6S — CID 88897855

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

methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 88897855) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 88897855
• Molecular Formula: C23H28N6O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.18
• IUPAC Name: methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C
• InChI: InChI=1S/C23H28N6O6S/c1-12-18(19(31)27-16(20(32)34-5)11-24-22(33)35-23(2,3)4)36-21(26-12)28-17(30)9-13-7-6-8-15-14(13)10-25-29-15/h6-8,10,16H,9,11H2,1-5H3,(H,24,33)(H,25,29)(H,27,31)(H,26,28,30)/t16-/m0/s1
• InChIKey: CZTMFSJRNNUQLD-INIZCTEOSA-N
• XLogP: 2.31
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 88897855) is methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

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

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

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

The InChIKey is CZTMFSJRNNUQLD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-12-18(19(31)27-16(20(32)34-5)11-24-22(33)35-23(2,3)4)36-21(26-12)28-17(30)9-13-7-6-8-15-14(13)10-25-29-15/h6-8,10,16H,9,11H2,1-5H3,(H,24,33)(H,25,29)(H,27,31)(H,26,28,30)/t16-/m0/s1.

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

methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 516.58 g/mol, XLogP of 2.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 88897855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).