3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C28H33Cl2N7O4S — CID 129016469

About 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016469) has the molecular formula C28H33Cl2N7O4S and a molecular weight of 634.59 g/mol. Its IUPAC name is 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 129016469
• Molecular Formula: C28H33Cl2N7O4S
• Molecular Weight: 634.59 g/mol
• Exact Mass: 633.17
• IUPAC Name: 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1Cl
• InChI: InChI=1S/C28H33Cl2N7O4S/c1-17-4-3-6-37(17)16-22-25(18-12-19(29)26(41-2)20(30)13-18)33-28(42-22)34-27(40)21-14-32-23(15-31-21)36-10-8-35(9-11-36)7-5-24(38)39/h12-15,17H,3-11,16H2,1-2H3,(H,38,39)(H,33,34,40)/t17-/m1/s1
• InChIKey: VXICJAZGFHNFDK-QGZVFWFLSA-N
• XLogP: 4.75
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016469) is 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1Cl.

What is the InChIKey of 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is VXICJAZGFHNFDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33Cl2N7O4S/c1-17-4-3-6-37(17)16-22-25(18-12-19(29)26(41-2)20(30)13-18)33-28(42-22)34-27(40)21-14-32-23(15-31-21)36-10-8-35(9-11-36)7-5-24(38)39/h12-15,17H,3-11,16H2,1-2H3,(H,38,39)(H,33,34,40)/t17-/m1/s1.

What are the key properties of 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 634.59 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 129016469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).