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

C27H35N7O3S2 — CID 129016554

About 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-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-(4,5-dimethylthiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016554) has the molecular formula C27H35N7O3S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-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-(4,5-dimethylthiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 129016554
• Molecular Formula: C27H35N7O3S2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.22
• IUPAC Name: 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)sc1C
• InChI: InChI=1S/C27H35N7O3S2/c1-17-13-21(38-19(17)3)25-22(16-34-7-4-5-18(34)2)39-27(30-25)31-26(37)20-14-29-23(15-28-20)33-11-9-32(10-12-33)8-6-24(35)36/h13-15,18H,4-12,16H2,1-3H3,(H,35,36)(H,30,31,37)/t18-/m1/s1
• InChIKey: MZHPKJRFUCKNJS-GOSISDBHSA-N
• XLogP: 4.11
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-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-(4,5-dimethylthiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016554) is 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-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-(4,5-dimethylthiophen-2-yl)-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-(4,5-dimethylthiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)sc1C.

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

The InChIKey is MZHPKJRFUCKNJS-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35N7O3S2/c1-17-13-21(38-19(17)3)25-22(16-34-7-4-5-18(34)2)39-27(30-25)31-26(37)20-14-29-23(15-28-20)33-11-9-32(10-12-33)8-6-24(35)36/h13-15,18H,4-12,16H2,1-3H3,(H,35,36)(H,30,31,37)/t18-/m1/s1.

What are the key properties of 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-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-(4,5-dimethylthiophen-2-yl)-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 569.76 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-(4,5-dimethylthiophen-2-yl)-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 129016554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).