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

C26H32BrN7O3S2 — CID 129016460

About 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 129016460) has the molecular formula C26H32BrN7O3S2 and a molecular weight of 634.63 g/mol. Its IUPAC name is 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• PubChem CID: 129016460
• Molecular Formula: C26H32BrN7O3S2
• Molecular Weight: 634.63 g/mol
• Exact Mass: 633.12
• IUPAC Name: 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cc(Br)cs1
• InChI: InChI=1S/C26H32BrN7O3S2/c1-16-4-3-6-33(16)14-21-24(20-10-18(27)15-38-20)30-26(39-21)31-25(37)19-11-29-22(12-28-19)34-9-8-32(17(2)13-34)7-5-23(35)36/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,35,36)(H,30,31,37)/t16-,17+/m1/s1
• InChIKey: AIKTXGMTQFOLOK-SJORKVTESA-N
• XLogP: 4.65
• 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	634.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 129016460) is 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@@H](C)C3)cn2)nc1-c1cc(Br)cs1.

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

The InChIKey is AIKTXGMTQFOLOK-SJORKVTESA-N. The full InChI is InChI=1S/C26H32BrN7O3S2/c1-16-4-3-6-33(16)14-21-24(20-10-18(27)15-38-20)30-26(39-21)31-25(37)19-11-29-22(12-28-19)34-9-8-32(17(2)13-34)7-5-23(35)36/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,35,36)(H,30,31,37)/t16-,17+/m1/s1.

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

3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 634.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[5-[[4-(4-bromothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 129016460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).