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

C28H31N7O6S2 — CID 86671267

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

2-morpholin-4-ylethyl (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 86671267) has the molecular formula C28H31N7O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (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-morpholin-4-ylethyl (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: 86671267
• Molecular Formula: C28H31N7O6S2
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.18
• IUPAC Name: 2-morpholin-4-ylethyl (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)OCCN1CCOCC1
• InChI: InChI=1S/C28H31N7O6S2/c1-17-24(43-28(31-17)33-23(36)14-18-4-2-5-20-19(18)15-30-34-20)26(38)32-21(16-29-25(37)22-6-3-13-42-22)27(39)41-12-9-35-7-10-40-11-8-35/h2-6,13,15,21H,7-12,14,16H2,1H3,(H,29,37)(H,30,34)(H,32,38)(H,31,33,36)/t21-/m0/s1
• InChIKey: IXGFFTNYNBPARN-NRFANRHFSA-N
• XLogP: 1.97
• TPSA: 167.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (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-morpholin-4-ylethyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 86671267) is 2-morpholin-4-ylethyl (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-morpholin-4-ylethyl (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-morpholin-4-ylethyl (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)OCCN1CCOCC1.

What is the InChIKey of 2-morpholin-4-ylethyl (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 IXGFFTNYNBPARN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N7O6S2/c1-17-24(43-28(31-17)33-23(36)14-18-4-2-5-20-19(18)15-30-34-20)26(38)32-21(16-29-25(37)22-6-3-13-42-22)27(39)41-12-9-35-7-10-40-11-8-35/h2-6,13,15,21H,7-12,14,16H2,1H3,(H,29,37)(H,30,34)(H,32,38)(H,31,33,36)/t21-/m0/s1.

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

2-morpholin-4-ylethyl (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 625.73 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (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 86671267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).