2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

C27H31FN6O6S2 — CID 155245074

About 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155245074) has the molecular formula C27H31FN6O6S2 and a molecular weight of 618.71 g/mol. Its IUPAC name is 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155245074
• Molecular Formula: C27H31FN6O6S2
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2ccc(NC(=O)CN3CCN=C3N)c(F)c2)cc1
• InChI: InChI=1S/C27H31FN6O6S2/c1-17(2)15-40-26(36)24-25(41-16-31-24)34(13-18-4-6-19(39-3)7-5-18)42(37,38)20-8-9-22(21(28)12-20)32-23(35)14-33-11-10-30-27(33)29/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,29,30)(H,32,35)
• InChIKey: HSRRAEFVAYMUDP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 156.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (CID 155245074) is 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is COc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2ccc(NC(=O)CN3CCN=C3N)c(F)c2)cc1.

What is the InChIKey of 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is HSRRAEFVAYMUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O6S2/c1-17(2)15-40-26(36)24-25(41-16-31-24)34(13-18-4-6-19(39-3)7-5-18)42(37,38)20-8-9-22(21(28)12-20)32-23(35)14-33-11-10-30-27(33)29/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,29,30)(H,32,35).

What are the key properties of 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 618.71 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155245074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).