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

C27H30N6O5S2 — CID 88897911

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

2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 88897911) has the molecular formula C27H30N6O5S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 88897911
• Molecular Formula: C27H30N6O5S2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.17
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C27H30N6O5S2/c1-15-22(40-26(30-15)32-21(34)11-16-7-5-8-18-17(16)12-29-33-18)24(36)31-19(25(37)38-14-27(2,3)4)13-28-23(35)20-9-6-10-39-20/h5-10,12,19H,11,13-14H2,1-4H3,(H,28,35)(H,29,33)(H,31,36)(H,30,32,34)/t19-/m0/s1
• InChIKey: KAFZADZFEUCUFD-IBGZPJMESA-N
• XLogP: 3.69
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 88897911) is 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)OCC(C)(C)C.

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

The InChIKey is KAFZADZFEUCUFD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N6O5S2/c1-15-22(40-26(30-15)32-21(34)11-16-7-5-8-18-17(16)12-29-33-18)24(36)31-19(25(37)38-14-27(2,3)4)13-28-23(35)20-9-6-10-39-20/h5-10,12,19H,11,13-14H2,1-4H3,(H,28,35)(H,29,33)(H,31,36)(H,30,32,34)/t19-/m0/s1.

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

2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 582.71 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 88897911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).