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

C25H31ClN8O3S2 — CID 130226041

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

3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 130226041) has the molecular formula C25H31ClN8O3S2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 130226041
• Molecular Formula: C25H31ClN8O3S2
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.16
• IUPAC Name: 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CC[C@@H](N)N1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1csc(Cl)c1
• InChI: InChI=1S/C25H31ClN8O3S2/c1-15-2-3-20(27)34(15)13-18-23(16-10-19(26)38-14-16)30-25(39-18)31-24(37)17-11-29-21(12-28-17)33-8-6-32(7-9-33)5-4-22(35)36/h10-12,14-15,20H,2-9,13,27H2,1H3,(H,35,36)(H,30,31,37)/t15-,20+/m1/s1
• InChIKey: HCXNOTRPNUQWBO-QRWLVFNGSA-N
• XLogP: 3.43
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 130226041) is 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CC[C@@H](N)N1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1csc(Cl)c1.

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

The InChIKey is HCXNOTRPNUQWBO-QRWLVFNGSA-N. The full InChI is InChI=1S/C25H31ClN8O3S2/c1-15-2-3-20(27)34(15)13-18-23(16-10-19(26)38-14-16)30-25(39-18)31-24(37)17-11-29-21(12-28-17)33-8-6-32(7-9-33)5-4-22(35)36/h10-12,14-15,20H,2-9,13,27H2,1H3,(H,35,36)(H,30,31,37)/t15-,20+/m1/s1.

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

3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 591.16 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-(5-chlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130226041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).